N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H32N8OS — CID 10481248

IUPACN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C26H32N8OS/c1-2-33-11-13-34(14-12-33)24-16-22(28-23-15-21(31-32-23)17-3-4-17)29-26(30-24)36-20-9-7-19(8-10-20)27-25(35)18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyNLCQLMFKSNXZDC-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.46
Rot. Bonds9

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

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10481248) has the molecular formula C26H32N8OS and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10481248
Molecular FormulaC26H32N8OS
Molecular Weight504.66 g/mol
Exact Mass504.24
IUPAC NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C26H32N8OS/c1-2-33-11-13-34(14-12-33)24-16-22(28-23-15-21(31-32-23)17-3-4-17)29-26(30-24)36-20-9-7-19(8-10-20)27-25(35)18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyNLCQLMFKSNXZDC-UHFFFAOYSA-N
XLogP4.46
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
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-[[3-ethyl-6-(4-ethylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 123309168
N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
bis(N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide);[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
CID 159884069
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
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-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10481248) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.
What is the InChIKey of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is NLCQLMFKSNXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8OS/c1-2-33-11-13-34(14-12-33)24-16-22(28-23-15-21(31-32-23)17-3-4-17)29-26(30-24)36-20-9-7-19(8-10-20)27-25(35)18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,27,35)(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10481248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).