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

C25H32N8OS — CID 10005885

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H32N8OS/c1-17-15-23(32-31-17)28-22-16-21(26-11-14-33-12-3-2-4-13-33)29-25(30-22)35-20-9-7-19(8-10-20)27-24(34)18-5-6-18/h7-10,15-16,18H,2-6,11-14H2,1H3,(H,27,34)(H3,26,28,29,30,31,32)
InChIKeySKDCUXSIJCWMIW-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.65
Rot. Bonds10

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10005885) has the molecular formula C25H32N8OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10005885
Molecular FormulaC25H32N8OS
Molecular Weight492.65 g/mol
Exact Mass492.24
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(NCCN3CCCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H32N8OS/c1-17-15-23(32-31-17)28-22-16-21(26-11-14-33-12-3-2-4-13-33)29-25(30-22)35-20-9-7-19(8-10-20)27-24(34)18-5-6-18/h7-10,15-16,18H,2-6,11-14H2,1H3,(H,27,34)(H3,26,28,29,30,31,32)
InChIKeySKDCUXSIJCWMIW-UHFFFAOYSA-N
XLogP4.65
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

CID 5494449
CID 5494449
CID 10094689
CID 10094689
CID 10112611
CID 10112611
CID 10113529
CID 10113529
CID 10180161
CID 10180161
CID 10322308
CID 10322308
CID 10412796
CID 10412796
CID 10435854
CID 10435854
CID 9924047
CID 9924047
CID 10003961
CID 10003961
CID 10094732
CID 10094732
CID 10252549
CID 10252549

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10005885) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-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-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(NCCN3CCCCC3)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-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is SKDCUXSIJCWMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8OS/c1-17-15-23(32-31-17)28-22-16-21(26-11-14-33-12-3-2-4-13-33)29-25(30-22)35-20-9-7-19(8-10-20)27-24(34)18-5-6-18/h7-10,15-16,18H,2-6,11-14H2,1H3,(H,27,34)(H3,26,28,29,30,31,32).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.65, 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-piperidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10005885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).