N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H30N8OS — CID 10028055

IUPACN-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC(C)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C24H30N8OS/c1-16(2)31-11-13-32(14-12-31)22-15-21(27-20-9-10-25-30-20)28-24(29-22)34-19-7-5-18(6-8-19)26-23(33)17-3-4-17/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyNBEFVBASBOPXBS-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.97
Rot. Bonds8

About N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10028055) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10028055
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC NameN-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC(C)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C24H30N8OS/c1-16(2)31-11-13-32(14-12-31)22-15-21(27-20-9-10-25-30-20)28-24(29-22)34-19-7-5-18(6-8-19)26-23(33)17-3-4-17/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyNBEFVBASBOPXBS-UHFFFAOYSA-N
XLogP3.97
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Tozasertib
CID 5494449
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
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N-(4-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10322308
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
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N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
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N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)acetamide
CID 9924047
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
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N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperidin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10252549
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10343860
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperazin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10388447
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 11984538

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10028055) is N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CC(C)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.
What is the InChIKey of N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is NBEFVBASBOPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-16(2)31-11-13-32(14-12-31)22-15-21(27-20-9-10-25-30-20)28-24(29-22)34-19-7-5-18(6-8-19)26-23(33)17-3-4-17/h5-10,15-17H,3-4,11-14H2,1-2H3,(H,26,33)(H2,25,27,28,29,30).
What are the key properties of N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 478.63 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10028055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).