3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one

C27H27N7O2 — CID 137394434

IUPAC3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESCc1c(N2CCOCC2)ccc2[nH]c(-c3c(N[C@@H](C)c4ncccn4)c4ccccc4[nH]c3=O)nc12
InChIInChI=1S/C27H27N7O2/c1-16-21(34-12-14-36-15-13-34)9-8-20-23(16)33-26(31-20)22-24(30-17(2)25-28-10-5-11-29-25)18-6-3-4-7-19(18)32-27(22)35/h3-11,17H,12-15H2,1-2H3,(H,31,33)(H2,30,32,35)/t17-/m0/s1
InChIKeyFWNGSYPRLHAOPF-KRWDZBQOSA-N
MW481.56 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one

3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one (PubChem CID 137394434) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
PubChem CID137394434
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESCc1c(N2CCOCC2)ccc2[nH]c(-c3c(N[C@@H](C)c4ncccn4)c4ccccc4[nH]c3=O)nc12
InChIInChI=1S/C27H27N7O2/c1-16-21(34-12-14-36-15-13-34)9-8-20-23(16)33-26(31-20)22-24(30-17(2)25-28-10-5-11-29-25)18-6-3-4-7-19(18)32-27(22)35/h3-11,17H,12-15H2,1-2H3,(H,31,33)(H2,30,32,35)/t17-/m0/s1
InChIKeyFWNGSYPRLHAOPF-KRWDZBQOSA-N
XLogP4.18
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The IUPAC name of 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one (CID 137394434) is 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The canonical SMILES for 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is Cc1c(N2CCOCC2)ccc2[nH]c(-c3c(N[C@@H](C)c4ncccn4)c4ccccc4[nH]c3=O)nc12.
What is the InChIKey of 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The InChIKey is FWNGSYPRLHAOPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-16-21(34-12-14-36-15-13-34)9-8-20-23(16)33-26(31-20)22-24(30-17(2)25-28-10-5-11-29-25)18-6-3-4-7-19(18)32-27(22)35/h3-11,17H,12-15H2,1-2H3,(H,31,33)(H2,30,32,35)/t17-/m0/s1.
What are the key properties of 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one has a molecular weight of 481.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 137394434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).