N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide

C27H35N7OS — CID 123309168

IUPACN-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCCc1c(Nc2cc(C)[nH]n2)cc(N2CCN(CC)CC2)nc1Sc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H35N7OS/c1-4-22-23(29-24-16-18(3)31-32-24)17-25(34-14-12-33(5-2)13-15-34)30-27(22)36-21-10-8-20(9-11-21)28-26(35)19-6-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,28,35)(H2,29,30,31,32)
InChIKeyKQYBAABYJWQEMB-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.06
Rot. Bonds9

About N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 123309168) has the molecular formula C27H35N7OS and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
PubChem CID123309168
Molecular FormulaC27H35N7OS
Molecular Weight505.69 g/mol
Exact Mass505.26
IUPAC NameN-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCCc1c(Nc2cc(C)[nH]n2)cc(N2CCN(CC)CC2)nc1Sc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H35N7OS/c1-4-22-23(29-24-16-18(3)31-32-24)17-25(34-14-12-33(5-2)13-15-34)30-27(22)36-21-10-8-20(9-11-21)28-26(35)19-6-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,28,35)(H2,29,30,31,32)
InChIKeyKQYBAABYJWQEMB-UHFFFAOYSA-N
XLogP5.06
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
N-[4-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 70820827
N-[4-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 24812108
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-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 123309168) is N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is CCc1c(Nc2cc(C)[nH]n2)cc(N2CCN(CC)CC2)nc1Sc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The InChIKey is KQYBAABYJWQEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7OS/c1-4-22-23(29-24-16-18(3)31-32-24)17-25(34-14-12-33(5-2)13-15-34)30-27(22)36-21-10-8-20(9-11-21)28-26(35)19-6-7-19/h8-11,16-17,19H,4-7,12-15H2,1-3H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 505.69 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 123309168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).