(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone

C27H30FN5O — CID 167878074

IUPAC(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCCCC(Nc3nc(-c4cccnc4)nc4c3CCC4)C2)cc1F
InChIInChI=1S/C27H30FN5O/c1-18-11-12-19(15-23(18)28)27(34)33-14-4-2-3-8-21(17-33)30-26-22-9-5-10-24(22)31-25(32-26)20-7-6-13-29-16-20/h6-7,11-13,15-16,21H,2-5,8-10,14,17H2,1H3,(H,30,31,32)
InChIKeyNHNQTWWJTIMLRR-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.97
Rot. Bonds4

About (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone

(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone (PubChem CID 167878074) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
PubChem CID167878074
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCCCC(Nc3nc(-c4cccnc4)nc4c3CCC4)C2)cc1F
InChIInChI=1S/C27H30FN5O/c1-18-11-12-19(15-23(18)28)27(34)33-14-4-2-3-8-21(17-33)30-26-22-9-5-10-24(22)31-25(32-26)20-7-6-13-29-16-20/h6-7,11-13,15-16,21H,2-5,8-10,14,17H2,1H3,(H,30,31,32)
InChIKeyNHNQTWWJTIMLRR-UHFFFAOYSA-N
XLogP4.97
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone with MolForge

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Related Compounds

[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
CID 167908171
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133319218
methyl 3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]piperidine-1-carboxylate
CID 133275699
4-(azepan-1-yl)-N-cyclohexyl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260879
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 166278848
1-[2-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethyl]piperidin-4-ol
CID 166235546
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
2,2-dimethyl-N-[1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166225591
1H-indol-5-yl-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 45171645
1-(3-fluoro-4-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041999
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone (CID 167878074) is (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone is Cc1ccc(C(=O)N2CCCCCC(Nc3nc(-c4cccnc4)nc4c3CCC4)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The InChIKey is NHNQTWWJTIMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-18-11-12-19(15-23(18)28)27(34)33-14-4-2-3-8-21(17-33)30-26-22-9-5-10-24(22)31-25(32-26)20-7-6-13-29-16-20/h6-7,11-13,15-16,21H,2-5,8-10,14,17H2,1H3,(H,30,31,32).
What are the key properties of (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone has a molecular weight of 459.57 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone is sourced from PubChem (CID 167878074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).