N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine

C18H20N8O4S — CID 55988292

IUPACN-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)nc1NC1CC1
InChIInChI=1S/C18H20N8O4S/c27-26(28)14-10-21-18(23-17(14)22-12-3-4-12)24-6-8-25(9-7-24)31(29,30)15-11-20-16-13(15)2-1-5-19-16/h1-2,5,10-12H,3-4,6-9H2,(H,19,20)(H,21,22,23)
InChIKeyBPRBGMINRJQZFZ-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.35
Rot. Bonds6

About N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine

N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 55988292) has the molecular formula C18H20N8O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID55988292
Molecular FormulaC18H20N8O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC NameN-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)nc1NC1CC1
InChIInChI=1S/C18H20N8O4S/c27-26(28)14-10-21-18(23-17(14)22-12-3-4-12)24-6-8-25(9-7-24)31(29,30)15-11-20-16-13(15)2-1-5-19-16/h1-2,5,10-12H,3-4,6-9H2,(H,19,20)(H,21,22,23)
InChIKeyBPRBGMINRJQZFZ-UHFFFAOYSA-N
XLogP1.35
TPSA150.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine (CID 55988292) is N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine is O=[N+]([O-])c1cnc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)nc1NC1CC1.
What is the InChIKey of N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is BPRBGMINRJQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O4S/c27-26(28)14-10-21-18(23-17(14)22-12-3-4-12)24-6-8-25(9-7-24)31(29,30)15-11-20-16-13(15)2-1-5-19-16/h1-2,5,10-12H,3-4,6-9H2,(H,19,20)(H,21,22,23).
What are the key properties of N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine?
N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 444.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 55988292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).