N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide

C21H22N8O2S — CID 170311357

IUPACN-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide
SMILESC[C@H]1CN(c2ncnc3[nH]c4cc(S(=O)(=O)NC5(C#N)CC5)ccc4c23)CCN1CC#N
InChIInChI=1S/C21H22N8O2S/c1-14-11-29(9-8-28(14)7-6-22)20-18-16-3-2-15(10-17(16)26-19(18)24-13-25-20)32(30,31)27-21(12-23)4-5-21/h2-3,10,13-14,27H,4-5,7-9,11H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyPRZIFLIPSWYEDN-AWEZNQCLSA-N
MW450.53 g/mol
LogP1.48
Rot. Bonds5

About N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 170311357) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide
PubChem CID170311357
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide
SMILESC[C@H]1CN(c2ncnc3[nH]c4cc(S(=O)(=O)NC5(C#N)CC5)ccc4c23)CCN1CC#N
InChIInChI=1S/C21H22N8O2S/c1-14-11-29(9-8-28(14)7-6-22)20-18-16-3-2-15(10-17(16)26-19(18)24-13-25-20)32(30,31)27-21(12-23)4-5-21/h2-3,10,13-14,27H,4-5,7-9,11H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyPRZIFLIPSWYEDN-AWEZNQCLSA-N
XLogP1.48
TPSA141.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide (CID 170311357) is N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide is C[C@H]1CN(c2ncnc3[nH]c4cc(S(=O)(=O)NC5(C#N)CC5)ccc4c23)CCN1CC#N.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is PRZIFLIPSWYEDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-14-11-29(9-8-28(14)7-6-22)20-18-16-3-2-15(10-17(16)26-19(18)24-13-25-20)32(30,31)27-21(12-23)4-5-21/h2-3,10,13-14,27H,4-5,7-9,11H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide?
N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 450.53 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 170311357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).