(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H26F2N6O — CID 176503158

IUPAC(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC(F)(F)C4)c(=O)n2C3)ncn1
InChIInChI=1S/C21H26F2N6O/c22-21(23)4-1-5-27(12-21)10-15-2-3-17-16-6-14(9-29(17)20(15)30)8-28(11-16)19-7-18(24)25-13-26-19/h2-3,7,13-14,16H,1,4-6,8-12H2,(H2,24,25,26)/t14-,16+/m0/s1
InChIKeyRNFFMSQJASODIL-GOEBONIOSA-N
MW416.48 g/mol
LogP2.08
Rot. Bonds3

About (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176503158) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176503158
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC(F)(F)C4)c(=O)n2C3)ncn1
InChIInChI=1S/C21H26F2N6O/c22-21(23)4-1-5-27(12-21)10-15-2-3-17-16-6-14(9-29(17)20(15)30)8-28(11-16)19-7-18(24)25-13-26-19/h2-3,7,13-14,16H,1,4-6,8-12H2,(H2,24,25,26)/t14-,16+/m0/s1
InChIKeyRNFFMSQJASODIL-GOEBONIOSA-N
XLogP2.08
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077818
(1R,8R,9S)-11-(6-amino-4-pyrimidinyl)-8-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 171910962
(1R,9S)-11-(6-ethyl-5-fluoro-4-pyrimidinyl)-5-(1-piperidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421456
(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-(4-amino-2-pyrimidinyl)-5-[(4-fluoro-1-piperidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172657016
(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-[(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
(1R,9S)-11-(6-amino-5-fluoro-4-pyrimidinyl)-5-{[(3R)-3-fluoro-1-pyrrolidinyl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172666211
(1R,9S)-11-(6-amino-5-fluoro-4-pyrimidinyl)-5-(1-pyrrolidinylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172666783
(1R,9S)-5-(1-pyrrolidinylmethyl)-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172669331

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176503158) is (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC(F)(F)C4)c(=O)n2C3)ncn1.
What is the InChIKey of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RNFFMSQJASODIL-GOEBONIOSA-N. The full InChI is InChI=1S/C21H26F2N6O/c22-21(23)4-1-5-27(12-21)10-15-2-3-17-16-6-14(9-29(17)20(15)30)8-28(11-16)19-7-18(24)25-13-26-19/h2-3,7,13-14,16H,1,4-6,8-12H2,(H2,24,25,26)/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(3,3-difluoropiperidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176503158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).