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

C20H26F2N6O2 — CID 171907256

IUPAC(1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESNc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)N2C(=O)CCC[C@@H]32)ncn1
InChIInChI=1S/C20H26F2N6O2/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/h7,11-14,18H,1-6,8-10H2,(H2,23,24,25)/t12-,13+,14+,18-/m1/s1
InChIKeyUOTDNEZDXMKCHL-KHSSZTOVSA-N
MW420.46 g/mol
LogP1.13
Rot. Bonds2

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

(1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171907256) has the molecular formula C20H26F2N6O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171907256
Molecular FormulaC20H26F2N6O2
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name(1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESNc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)N2C(=O)CCC[C@@H]32)ncn1
InChIInChI=1S/C20H26F2N6O2/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/h7,11-14,18H,1-6,8-10H2,(H2,23,24,25)/t12-,13+,14+,18-/m1/s1
InChIKeyUOTDNEZDXMKCHL-KHSSZTOVSA-N
XLogP1.13
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-11-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804599
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[2-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164688010
(1R,2S,8S,9S)-8-propyl-11-[6-(trifluoromethyl)-4-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689005
N-{[(1R,2S,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}cyclopentanecarboxamide
CID 168463578
N-{[(1R,2S,8R,9S)-11-(4-amino-5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}acetamide
CID 168464469
N-{[(1R,2S,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}butanamide
CID 168469083
(1R,2S,8R,9S)-6-oxo-11-(2-pyrimidinylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide
CID 171386746
(1R,2S,8R,9S)-11-(4-amino-5-fluoro-2-pyrimidinyl)-8-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 171908096
(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
(1S,2S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992202
(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
(1S,2S,8R,9R)-8-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-11-(4-amino-5-fluoropyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 172010160

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171907256) is (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Nc1cc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCC(F)(F)C2)N2C(=O)CCC[C@@H]32)ncn1.
What is the InChIKey of (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UOTDNEZDXMKCHL-KHSSZTOVSA-N. The full InChI is InChI=1S/C20H26F2N6O2/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/h7,11-14,18H,1-6,8-10H2,(H2,23,24,25)/t12-,13+,14+,18-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 420.46 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(6-aminopyrimidin-4-yl)-8-(3,3-difluoropyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171907256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).