1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone

C23H27ClFN7O3 — CID 176882910

IUPAC1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)[C@H](O)C1
InChIInChI=1S/C23H27ClFN7O3/c1-30-5-3-6-32-17-9-13(8-15(25)21(17)29-23(30)32)20-14(24)10-26-22(28-20)27-16-4-7-31(11-18(16)33)19(34)12-35-2/h8-10,16,18,33H,3-7,11-12H2,1-2H3,(H,26,27,28)/t16-,18-/m1/s1
InChIKeyQCUXAGSKUBGELK-SJLPKXTDSA-N
MW503.97 g/mol
LogP2.15
Rot. Bonds5

About 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone

1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone (PubChem CID 176882910) has the molecular formula C23H27ClFN7O3 and a molecular weight of 503.97 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
PubChem CID176882910
Molecular FormulaC23H27ClFN7O3
Molecular Weight503.97 g/mol
Exact Mass503.18
IUPAC Name1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)[C@H](O)C1
InChIInChI=1S/C23H27ClFN7O3/c1-30-5-3-6-32-17-9-13(8-15(25)21(17)29-23(30)32)20-14(24)10-26-22(28-20)27-16-4-7-31(11-18(16)33)19(34)12-35-2/h8-10,16,18,33H,3-7,11-12H2,1-2H3,(H,26,27,28)/t16-,18-/m1/s1
InChIKeyQCUXAGSKUBGELK-SJLPKXTDSA-N
XLogP2.15
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine
CID 176882859
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
(3S,4S)-4-[[5-chloro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155903596
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-methyl-3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219833
(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594451
(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
(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,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
methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 176685576
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
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 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone (CID 176882910) is 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
The InChIKey is QCUXAGSKUBGELK-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H27ClFN7O3/c1-30-5-3-6-32-17-9-13(8-15(25)21(17)29-23(30)32)20-14(24)10-26-22(28-20)27-16-4-7-31(11-18(16)33)19(34)12-35-2/h8-10,16,18,33H,3-7,11-12H2,1-2H3,(H,26,27,28)/t16-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone?
1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone has a molecular weight of 503.97 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 176882910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).