(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone

C26H30N4O3 — CID 167301628

IUPAC(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone
SMILESCOc1cc(CC(C)C)ccc1Nc1ncc(C(=O)c2ccncc2OC2CCCC2)cn1
InChIInChI=1S/C26H30N4O3/c1-17(2)12-18-8-9-22(23(13-18)32-3)30-26-28-14-19(15-29-26)25(31)21-10-11-27-16-24(21)33-20-6-4-5-7-20/h8-11,13-17,20H,4-7,12H2,1-3H3,(H,28,29,30)
InChIKeyXZVUGXCBMJPVOY-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.37
Rot. Bonds9

About (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone

(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 167301628) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone
PubChem CID167301628
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone
SMILESCOc1cc(CC(C)C)ccc1Nc1ncc(C(=O)c2ccncc2OC2CCCC2)cn1
InChIInChI=1S/C26H30N4O3/c1-17(2)12-18-8-9-22(23(13-18)32-3)30-26-28-14-19(15-29-26)25(31)21-10-11-27-16-24(21)33-20-6-4-5-7-20/h8-11,13-17,20H,4-7,12H2,1-3H3,(H,28,29,30)
InChIKeyXZVUGXCBMJPVOY-UHFFFAOYSA-N
XLogP5.37
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

(3-cyclopropyl-4-pyridinyl)-[2-[4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone
CID 166471158
5-N-(3-methoxy-4-pyridinyl)-2-N-[4-(2-methylpropyl)phenyl]pyrimidine-2,5-diamine
CID 166471120
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47041805
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
cyclobutyl-(3-methoxy-4-pyridinyl)methanone
CID 105065110
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159652493
3-cyclopropyloxy-4-prop-1-en-2-ylpyridine
CID 123922640
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
CID 70064225
3-methoxy-N-[4-(methylamino)cyclohexyl]pyridine-4-carboxamide
CID 105063330
N-(4-chloro-3-pyridinyl)-5-cyclopentyloxy-2-fluoro-4-methoxybenzamide
CID 22145902
methyl 4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]-3-methoxybenzoate
CID 118880305

Frequently Asked Questions

What is the IUPAC name of (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone (CID 167301628) is (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone is COc1cc(CC(C)C)ccc1Nc1ncc(C(=O)c2ccncc2OC2CCCC2)cn1.
What is the InChIKey of (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is XZVUGXCBMJPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17(2)12-18-8-9-22(23(13-18)32-3)30-26-28-14-19(15-29-26)25(31)21-10-11-27-16-24(21)33-20-6-4-5-7-20/h8-11,13-17,20H,4-7,12H2,1-3H3,(H,28,29,30).
What are the key properties of (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone?
(3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 446.55 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyloxy-4-pyridinyl)-[2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 167301628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).