[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

C25H27N5O — CID 118725467

IUPAC[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2cc(C3CC3)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C25H27N5O/c1-17-27-22(15-24(28-17)29-23-14-20(11-12-26-23)18-9-10-18)21-8-5-13-30(16-21)25(31)19-6-3-2-4-7-19/h2-4,6-7,11-12,14-15,18,21H,5,8-10,13,16H2,1H3,(H,26,27,28,29)
InChIKeyGQHCEFMDGMWZFB-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.82
Rot. Bonds5

About [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 118725467) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
PubChem CID118725467
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1nc(Nc2cc(C3CC3)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C25H27N5O/c1-17-27-22(15-24(28-17)29-23-14-20(11-12-26-23)18-9-10-18)21-8-5-13-30(16-21)25(31)19-6-3-2-4-7-19/h2-4,6-7,11-12,14-15,18,21H,5,8-10,13,16H2,1H3,(H,26,27,28,29)
InChIKeyGQHCEFMDGMWZFB-UHFFFAOYSA-N
XLogP4.82
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (CID 118725467) is [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is Cc1nc(Nc2cc(C3CC3)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is GQHCEFMDGMWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-27-22(15-24(28-17)29-23-14-20(11-12-26-23)18-9-10-18)21-8-5-13-30(16-21)25(31)19-6-3-2-4-7-19/h2-4,6-7,11-12,14-15,18,21H,5,8-10,13,16H2,1H3,(H,26,27,28,29).
What are the key properties of [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
[3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 413.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(4-cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118725467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).