N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide

C27H28N6O2 — CID 168928461

IUPACN-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC3)C2)cc1-c1cncc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C27H28N6O2/c1-17-2-5-21(31-26(35)33-9-8-27(15-33)6-7-27)11-22(17)19-10-20(14-28-13-19)23-12-24(30-16-29-23)32-25(34)18-3-4-18/h2,5,10-14,16,18H,3-4,6-9,15H2,1H3,(H,31,35)(H,29,30,32,34)
InChIKeySCWKGXGPEFGHBM-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.88
Rot. Bonds5

About N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide

N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 168928461) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID168928461
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC3)C2)cc1-c1cncc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C27H28N6O2/c1-17-2-5-21(31-26(35)33-9-8-27(15-33)6-7-27)11-22(17)19-10-20(14-28-13-19)23-12-24(30-16-29-23)32-25(34)18-3-4-18/h2,5,10-14,16,18H,3-4,6-9,15H2,1H3,(H,31,35)(H,29,30,32,34)
InChIKeySCWKGXGPEFGHBM-UHFFFAOYSA-N
XLogP4.88
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide (CID 168928461) is N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC3)C2)cc1-c1cncc(-c2cc(NC(=O)C3CC3)ncn2)c1.
What is the InChIKey of N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is SCWKGXGPEFGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-2-5-21(31-26(35)33-9-8-27(15-33)6-7-27)11-22(17)19-10-20(14-28-13-19)23-12-24(30-16-29-23)32-25(34)18-3-4-18/h2,5,10-14,16,18H,3-4,6-9,15H2,1H3,(H,31,35)(H,29,30,32,34).
What are the key properties of N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide?
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 168928461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).