3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine

C26H27Br3N12S — CID 147826611

About 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine

3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 147826611) has the molecular formula C26H27Br3N12S and a molecular weight of 779.36 g/mol. Its IUPAC name is 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 147826611
• Molecular Formula: C26H27Br3N12S
• Molecular Weight: 779.36 g/mol
• Exact Mass: 775.98
• IUPAC Name: 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(N2CCN(c3ccc(Sc4cnn5c(N)c(Br)c(N6CC[C@H](N)C6)nc45)cc3)CC2)nc2c(Br)cnn12
• InChI: InChI=1S/C26H27Br3N12S/c27-17-11-33-40-21(31)19(28)25(35-23(17)40)38-9-7-37(8-10-38)15-1-3-16(4-2-15)42-18-12-34-41-22(32)20(29)26(36-24(18)41)39-6-5-14(30)13-39/h1-4,11-12,14H,5-10,13,30-32H2/t14-/m0/s1
• InChIKey: HQGSOUCAFMOAPR-AWEZNQCLSA-N
• XLogP: 4.24
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.36
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine (CID 147826611) is 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CCN(c3ccc(Sc4cnn5c(N)c(Br)c(N6CC[C@H](N)C6)nc45)cc3)CC2)nc2c(Br)cnn12.

What is the InChIKey of 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HQGSOUCAFMOAPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27Br3N12S/c27-17-11-33-40-21(31)19(28)25(35-23(17)40)38-9-7-37(8-10-38)15-1-3-16(4-2-15)42-18-12-34-41-22(32)20(29)26(36-24(18)41)39-6-5-14(30)13-39/h1-4,11-12,14H,5-10,13,30-32H2/t14-/m0/s1.

What are the key properties of 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine?

3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 779.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenyl]sulfanyl-5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromopyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 147826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).