N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide

C22H24N8OS — CID 46893443

IUPACN-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCNC4)cc3)cc3nccn23)n[nH]1
InChIInChI=1S/C22H24N8OS/c1-14-11-18(29-28-14)26-22-27-20(12-19-24-9-10-30(19)22)32-17-6-4-16(5-7-17)25-21(31)15-3-2-8-23-13-15/h4-7,9-12,15,23H,2-3,8,13H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyBBSKIXDSHXGMSA-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.59
Rot. Bonds6

About N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide

N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide (PubChem CID 46893443) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide
PubChem CID46893443
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCNC4)cc3)cc3nccn23)n[nH]1
InChIInChI=1S/C22H24N8OS/c1-14-11-18(29-28-14)26-22-27-20(12-19-24-9-10-30(19)22)32-17-6-4-16(5-7-17)25-21(31)15-3-2-8-23-13-15/h4-7,9-12,15,23H,2-3,8,13H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyBBSKIXDSHXGMSA-UHFFFAOYSA-N
XLogP3.59
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 57384257
(3R)-N-tert-butyl-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 57384512
(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 57384513
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 11984538
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 56671934
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-pyrrolidin-1-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 56678646
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide
CID 56678647
2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 56681964
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(pyridin-4-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 45266961
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(pyridin-3-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 45272990
2-methyl-N-[(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidin-3-yl]propanamide
CID 53339204
2-(cyclopropylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 53340221

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide (CID 46893443) is N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCNC4)cc3)cc3nccn23)n[nH]1.
What is the InChIKey of N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide?
The InChIKey is BBSKIXDSHXGMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-14-11-18(29-28-14)26-22-27-20(12-19-24-9-10-30(19)22)32-17-6-4-16(5-7-17)25-21(31)15-3-2-8-23-13-15/h4-7,9-12,15,23H,2-3,8,13H2,1H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide?
N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 46893443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).