1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

C₈₇H₁₀₃Br₇Cl₂N₄₆O₃S₂ — CID 161414081

About 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine

1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161414081) has the molecular formula C₈₇H₁₀₃Br₇Cl₂N₄₆O₃S₂ and a molecular weight of 2535.47 g/mol. Its IUPAC name is 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 161414081
• Molecular Formula: C₈₇H₁₀₃Br₇Cl₂N₄₆O₃S₂
• Molecular Weight: 2535.47 g/mol
• Exact Mass: 2526.24
• IUPAC Name: 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c([N+](=O)[O-])cnn12.Nc1c(Cl)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(NC(=O)Nc3ccccc3)cnn12
• InChI: InChI=1S/C20H23N7S2.C17H20N8O.2C10H12Br2N6.2C10H12BrClN6.C10H12BrN7O2/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16;18-11-6-7-24(10-11)15-8-14(19)25-16(23-15)13(9-20-25)22-17(26)21-12-4-2-1-3-5-12;4*11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17;11-7-8(13)17-9(6(3-14-17)18(19)20)15-10(7)16-2-1-5(12)4-16/h1-4,7-10,14H,5-6,11-13,21-22H2;1-5,8-9,11H,6-7,10,18-19H2,(H2,21,22,26);4*3,5H,1-2,4,13-14H2;3,5H,1-2,4,12-13H2/t14-;11-;5*5-/m0010100/s1
• InChIKey: VVVQZVTZYXGZMV-IZEMIBHKSA-N
• XLogP: 10.47
• TPSA: 685.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.47
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine (CID 161414081) is 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c([N+](=O)[O-])cnn12.Nc1c(Cl)c(N2CC[C@@H](N)C2)nc2c(Br)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Br)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(NC(=O)Nc3ccccc3)cnn12.

What is the InChIKey of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VVVQZVTZYXGZMV-IZEMIBHKSA-N. The full InChI is InChI=1S/C20H23N7S2.C17H20N8O.2C10H12Br2N6.2C10H12BrClN6.C10H12BrN7O2/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16;18-11-6-7-24(10-11)15-8-14(19)25-16(23-15)13(9-20-25)22-17(26)21-12-4-2-1-3-5-12;4*11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17;11-7-8(13)17-9(6(3-14-17)18(19)20)15-10(7)16-2-1-5(12)4-16/h1-4,7-10,14H,5-6,11-13,21-22H2;1-5,8-9,11H,6-7,10,18-19H2,(H2,21,22,26);4*3,5H,1-2,4,13-14H2;3,5H,1-2,4,12-13H2/t14-;11-;5*5-/m0010100/s1.

What are the key properties of 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine?

1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2535.47 g/mol, XLogP of 10.47, 15 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-phenylurea;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-nitropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161414081 — identifiers, structure, computed properties (public domain)

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