2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide

C26H30ClFN6O4 — CID 176685752

IUPAC2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCC(C)n1c(C2CC2C(=O)N(C)C)nc2c(F)cc(-c3nc(N[C@@H]4C[C@H]5CO[C@H](O5)[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C26H30ClFN6O4/c1-11(2)34-19-6-12(5-17(28)21(19)31-23(34)14-8-15(14)24(36)33(3)4)20-16(27)9-29-26(32-20)30-18-7-13-10-37-25(38-13)22(18)35/h5-6,9,11,13-15,18,22,25,35H,7-8,10H2,1-4H3,(H,29,30,32)/t13-,14?,15?,18+,22-,25+/m0/s1
InChIKeyRWSZZYKUIUEDGE-VMRQWASTSA-N
MW545.02 g/mol
LogP3.35
Rot. Bonds6

About 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide

2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 176685752) has the molecular formula C26H30ClFN6O4 and a molecular weight of 545.02 g/mol. Its IUPAC name is 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID176685752
Molecular FormulaC26H30ClFN6O4
Molecular Weight545.02 g/mol
Exact Mass544.20
IUPAC Name2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCC(C)n1c(C2CC2C(=O)N(C)C)nc2c(F)cc(-c3nc(N[C@@H]4C[C@H]5CO[C@H](O5)[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C26H30ClFN6O4/c1-11(2)34-19-6-12(5-17(28)21(19)31-23(34)14-8-15(14)24(36)33(3)4)20-16(27)9-29-26(32-20)30-18-7-13-10-37-25(38-13)22(18)35/h5-6,9,11,13-15,18,22,25,35H,7-8,10H2,1-4H3,(H,29,30,32)/t13-,14?,15?,18+,22-,25+/m0/s1
InChIKeyRWSZZYKUIUEDGE-VMRQWASTSA-N
XLogP3.35
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide with MolForge

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Related Compounds

(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
CID 176685716
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073108
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073143
methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 177073251
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
CID 146219870
(1S,2S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,4-dideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073077
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
(1S,2S,4S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,7,7-trideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073232
methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate
CID 177073285

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide (CID 176685752) is 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide is CC(C)n1c(C2CC2C(=O)N(C)C)nc2c(F)cc(-c3nc(N[C@@H]4C[C@H]5CO[C@H](O5)[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is RWSZZYKUIUEDGE-VMRQWASTSA-N. The full InChI is InChI=1S/C26H30ClFN6O4/c1-11(2)34-19-6-12(5-17(28)21(19)31-23(34)14-8-15(14)24(36)33(3)4)20-16(27)9-29-26(32-20)30-18-7-13-10-37-25(38-13)22(18)35/h5-6,9,11,13-15,18,22,25,35H,7-8,10H2,1-4H3,(H,29,30,32)/t13-,14?,15?,18+,22-,25+/m0/s1.
What are the key properties of 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide?
2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 545.02 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176685752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).