(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H25FN6O2 — CID 172657016

IUPAC(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ccnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CCC(F)CC4)c(=O)n2C3)n1
InChIInChI=1S/C21H25FN6O2/c22-15-4-7-26(8-5-15)19(29)16-1-2-17-14-9-13(11-28(17)20(16)30)10-27(12-14)21-24-6-3-18(23)25-21/h1-3,6,13-15H,4-5,7-12H2,(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyGKKZKQVCPOYPPW-UONOGXRCSA-N
MW412.47 g/mol
LogP1.42
Rot. Bonds2

About (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172657016) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172657016
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ccnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CCC(F)CC4)c(=O)n2C3)n1
InChIInChI=1S/C21H25FN6O2/c22-15-4-7-26(8-5-15)19(29)16-1-2-17-14-9-13(11-28(17)20(16)30)10-27(12-14)21-24-6-3-18(23)25-21/h1-3,6,13-15H,4-5,7-12H2,(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyGKKZKQVCPOYPPW-UONOGXRCSA-N
XLogP1.42
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172591775
5-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172592633
N-{[(1R,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}cyclobutanecarboxamide
CID 168060159
N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168466433
2-(dimethylamino)-N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168472418
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-piperidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172427330
(1R,9S)-5-(1-pyrrolidinylmethyl)-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172428582
(1R,9S)-11-(5-ethyl-2-pyrimidinyl)-5-{[(3R)-3-fluoro-1-pyrrolidinyl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172655860
(1R,9S)-6-oxo-11-(2-pyrimidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-5-carboxamide
CID 172657122
(1R,9S)-5-(1-methyl-1H-imidazol-2-yl)-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172663068
(1R,9S)-5-[(3,3-difluoro-1-piperidinyl)carbonyl]-11-(2-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172664515
(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methyl-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-5-carboxamide
CID 172665337

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172657016) is (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1ccnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CCC(F)CC4)c(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GKKZKQVCPOYPPW-UONOGXRCSA-N. The full InChI is InChI=1S/C21H25FN6O2/c22-15-4-7-26(8-5-15)19(29)16-1-2-17-14-9-13(11-28(17)20(16)30)10-27(12-14)21-24-6-3-18(23)25-21/h1-3,6,13-15H,4-5,7-12H2,(H2,23,24,25)/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 412.47 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(4-aminopyrimidin-2-yl)-5-(4-fluoropiperidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172657016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).