3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide

C27H36N8O — CID 11540405

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCN3CCCCC3)cc2)n1
InChIInChI=1S/C27H36N8O/c1-19-17-24(31-25-18-23(33-34-25)21-8-9-21)32-27(29-19)30-22-10-5-20(6-11-22)7-12-26(36)28-13-16-35-14-3-2-4-15-35/h5-6,10-11,17-18,21H,2-4,7-9,12-16H2,1H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyLXCYGCRLFIAUTE-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.41
Rot. Bonds11

About 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 11540405) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide
PubChem CID11540405
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCN3CCCCC3)cc2)n1
InChIInChI=1S/C27H36N8O/c1-19-17-24(31-25-18-23(33-34-25)21-8-9-21)32-27(29-19)30-22-10-5-20(6-11-22)7-12-26(36)28-13-16-35-14-3-2-4-15-35/h5-6,10-11,17-18,21H,2-4,7-9,12-16H2,1H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyLXCYGCRLFIAUTE-UHFFFAOYSA-N
XLogP4.41
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide (CID 11540405) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCC(=O)NCCN3CCCCC3)cc2)n1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide?
The InChIKey is LXCYGCRLFIAUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c1-19-17-24(31-25-18-23(33-34-25)21-8-9-21)32-27(29-19)30-22-10-5-20(6-11-22)7-12-26(36)28-13-16-35-14-3-2-4-15-35/h5-6,10-11,17-18,21H,2-4,7-9,12-16H2,1H3,(H,28,36)(H3,29,30,31,32,33,34).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 488.64 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 11540405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).