N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H30N8OS — CID 10050769

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8OS/c1-16-14-22(31-30-16)27-21-15-20(25-10-13-32-11-2-3-12-32)28-24(29-21)34-19-8-6-18(7-9-19)26-23(33)17-4-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyRFVGMGWSDMHTIM-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.26
Rot. Bonds10

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10050769) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10050769
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8OS/c1-16-14-22(31-30-16)27-21-15-20(25-10-13-32-11-2-3-12-32)28-24(29-21)34-19-8-6-18(7-9-19)26-23(33)17-4-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31)
InChIKeyRFVGMGWSDMHTIM-UHFFFAOYSA-N
XLogP4.26
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate
CID 143830583
N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-N-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 11690693
N-[4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]phenyl]cyclopentanecarboxamide
CID 122635293

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10050769) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(NCCN3CCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is RFVGMGWSDMHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-16-14-22(31-30-16)27-21-15-20(25-10-13-32-11-2-3-12-32)28-24(29-21)34-19-8-6-18(7-9-19)26-23(33)17-4-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,26,33)(H3,25,27,28,29,30,31).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 478.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10050769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).