(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C35H40N6O — CID 3008932

IUPAC(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C35H40N6O/c1-26-32(27(2)38-33(37-26)28-14-20-36-21-15-28)34(42)39-24-18-35(3,19-25-39)40-22-16-31(17-23-40)41(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-15,20-21,31H,16-19,22-25H2,1-3H3
InChIKeyIFESUQBEIVOUSO-UHFFFAOYSA-N
MW560.75 g/mol
LogP6.45
Rot. Bonds6

About (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008932) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008932
Molecular FormulaC35H40N6O
Molecular Weight560.75 g/mol
Exact Mass560.33
IUPAC Name(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C35H40N6O/c1-26-32(27(2)38-33(37-26)28-14-20-36-21-15-28)34(42)39-24-18-35(3,19-25-39)40-22-16-31(17-23-40)41(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-15,20-21,31H,16-19,22-25H2,1-3H3
InChIKeyIFESUQBEIVOUSO-UHFFFAOYSA-N
XLogP6.45
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008932) is (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is IFESUQBEIVOUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O/c1-26-32(27(2)38-33(37-26)28-14-20-36-21-15-28)34(42)39-24-18-35(3,19-25-39)40-22-16-31(17-23-40)41(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-15,20-21,31H,16-19,22-25H2,1-3H3.
What are the key properties of (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 560.75 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).