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

C27H31N5O2 — CID 167908171

IUPAC[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESO=C(c1ccc(CO)cc1)N1CCCCCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1
InChIInChI=1S/C27H31N5O2/c33-18-19-10-12-20(13-11-19)27(34)32-15-3-1-2-7-22(17-32)29-26-23-8-4-9-24(23)30-25(31-26)21-6-5-14-28-16-21/h5-6,10-14,16,22,33H,1-4,7-9,15,17-18H2,(H,29,30,31)
InChIKeyPLWNELUVPODXGR-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.02
Rot. Bonds5

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

[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone (PubChem CID 167908171) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
PubChem CID167908171
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESO=C(c1ccc(CO)cc1)N1CCCCCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1
InChIInChI=1S/C27H31N5O2/c33-18-19-10-12-20(13-11-19)27(34)32-15-3-1-2-7-22(17-32)29-26-23-8-4-9-24(23)30-25(31-26)21-6-5-14-28-16-21/h5-6,10-14,16,22,33H,1-4,7-9,15,17-18H2,(H,29,30,31)
InChIKeyPLWNELUVPODXGR-UHFFFAOYSA-N
XLogP4.02
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(hydroxymethyl)phenyl]-[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

(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
1-[2-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethyl]piperidin-4-ol
CID 166235546
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
4-[[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]phenol
CID 166225658
2,2-dimethyl-N-[1-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]propanamide
CID 166225591
2-methyl-3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]propan-1-ol
CID 166225615
2-methyl-3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]propane-1,2-diol
CID 166223233
(4-piperidin-1-ylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 16669713
2-[4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl]-1-pyrrolidin-1-ylethanone
CID 167937643
cyclopentyl-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133472550
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111503

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone (CID 167908171) is [4-(hydroxymethyl)phenyl]-[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 [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone is O=C(c1ccc(CO)cc1)N1CCCCCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
The InChIKey is PLWNELUVPODXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c33-18-19-10-12-20(13-11-19)27(34)32-15-3-1-2-7-22(17-32)29-26-23-8-4-9-24(23)30-25(31-26)21-6-5-14-28-16-21/h5-6,10-14,16,22,33H,1-4,7-9,15,17-18H2,(H,29,30,31).
What are the key properties of [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone?
[4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone has a molecular weight of 457.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-[3-[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]azocan-1-yl]methanone is sourced from PubChem (CID 167908171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).