(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22F2N6O2 — CID 171910962

IUPAC(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)ncn1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)4-5-26(10-20)19(30)18-13-6-12(14-2-1-3-17(29)28(14)18)8-27(9-13)16-7-15(23)24-11-25-16/h1-3,7,11-13,18H,4-6,8-10H2,(H2,23,24,25)/t12-,13+,18-/m1/s1
InChIKeyMBZYNMHNACCDJA-FHSNZYRGSA-N
MW416.43 g/mol
LogP1.25
Rot. Bonds2

About (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171910962) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171910962
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)ncn1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)4-5-26(10-20)19(30)18-13-6-12(14-2-1-3-17(29)28(14)18)8-27(9-13)16-7-15(23)24-11-25-16/h1-3,7,11-13,18H,4-6,8-10H2,(H2,23,24,25)/t12-,13+,18-/m1/s1
InChIKeyMBZYNMHNACCDJA-FHSNZYRGSA-N
XLogP1.25
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

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
(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-8-carboxamide
CID 168460016
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,2S,8R,9S)-11-(6-amino-4-pyrimidinyl)-8-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 171907256
(1R,8R,9S)-8-[(3,3-difluoro-1-pyrrolidinyl)carbonyl]-11-[4-(methylamino)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 171915241
(1S,2S,8R,9R)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 172010064
(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 172010494
(1S,8R,9R)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-[4-(methylamino)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172010989
(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)-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)-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
(1R,9S)-5-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-11-(2-pyrimidinylcarbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 175645472

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171910962) is (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)n2c3cccc2=O)ncn1.
What is the InChIKey of (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MBZYNMHNACCDJA-FHSNZYRGSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-20(22)4-5-26(10-20)19(30)18-13-6-12(14-2-1-3-17(29)28(14)18)8-27(9-13)16-7-15(23)24-11-25-16/h1-3,7,11-13,18H,4-6,8-10H2,(H2,23,24,25)/t12-,13+,18-/m1/s1.
What are the key properties of (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.43 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171910962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).