2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C25H28FN5O2 — CID 11640943

IUPAC2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(NC4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C25H28FN5O2/c1-30-24(32)14-22(20-10-11-27-15-21(20)26)29-25(30)31-12-13-33-23(16-31)17-6-8-19(9-7-17)28-18-4-2-3-5-18/h6-11,14-15,18,23,28H,2-5,12-13,16H2,1H3/t23-/m1/s1
InChIKeyFXGBYZAWOYEUBN-HSZRJFAPSA-N
MW449.53 g/mol
LogP3.91
Rot. Bonds5

About 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 11640943) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID11640943
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(NC4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C25H28FN5O2/c1-30-24(32)14-22(20-10-11-27-15-21(20)26)29-25(30)31-12-13-33-23(16-31)17-6-8-19(9-7-17)28-18-4-2-3-5-18/h6-11,14-15,18,23,28H,2-5,12-13,16H2,1H3/t23-/m1/s1
InChIKeyFXGBYZAWOYEUBN-HSZRJFAPSA-N
XLogP3.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 11640943) is 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cn1c(N2CCO[C@@H](c3ccc(NC4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is FXGBYZAWOYEUBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30-24(32)14-22(20-10-11-27-15-21(20)26)29-25(30)31-12-13-33-23(16-31)17-6-8-19(9-7-17)28-18-4-2-3-5-18/h6-11,14-15,18,23,28H,2-5,12-13,16H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 449.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 11640943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).