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

C24H29N7OS — CID 122625482

IUPACN-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)c2C)n[nH]1
InChIInChI=1S/C24H29N7OS/c1-15-14-20(30-29-15)26-21-16(2)22(31-12-4-3-5-13-31)28-24(27-21)33-19-10-8-18(9-11-19)25-23(32)17-6-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyAKJWJKZFPNTBBO-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.05
Rot. Bonds7

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

N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 122625482) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID122625482
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)c2C)n[nH]1
InChIInChI=1S/C24H29N7OS/c1-15-14-20(30-29-15)26-21-16(2)22(31-12-4-3-5-13-31)28-24(27-21)33-19-10-8-18(9-11-19)25-23(32)17-6-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyAKJWJKZFPNTBBO-UHFFFAOYSA-N
XLogP5.05
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 122625482) is N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)c2C)n[nH]1.
What is the InChIKey of N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is AKJWJKZFPNTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-15-14-20(30-29-15)26-21-16(2)22(31-12-4-3-5-13-31)28-24(27-21)33-19-10-8-18(9-11-19)25-23(32)17-6-7-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 122625482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).