2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

C28H36N6O — CID 44587937

IUPAC2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1
InChIInChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,22-5-3-2-4-6-22)20-32-26(35)23-19-30-24(17-29)33-25(23)31-18-21-7-9-27(10-8-21)11-12-27/h2-6,19,21H,7-16,18,20H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyFJKPOCSUBVDARQ-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.12
Rot. Bonds7

About 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 44587937) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID44587937
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1
InChIInChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,22-5-3-2-4-6-22)20-32-26(35)23-19-30-24(17-29)33-25(23)31-18-21-7-9-27(10-8-21)11-12-27/h2-6,19,21H,7-16,18,20H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyFJKPOCSUBVDARQ-UHFFFAOYSA-N
XLogP4.12
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (CID 44587937) is 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is CN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1.
What is the InChIKey of 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is FJKPOCSUBVDARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,22-5-3-2-4-6-22)20-32-26(35)23-19-30-24(17-29)33-25(23)31-18-21-7-9-27(10-8-21)11-12-27/h2-6,19,21H,7-16,18,20H2,1H3,(H,32,35)(H,30,31,33).
What are the key properties of 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).