1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C23H25N5O2 — CID 125013341

IUPAC1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](c3ncncc3-c3ccnc(N)c3)C2)cc1
InChIInChI=1S/C23H25N5O2/c1-30-19-5-2-16(3-6-19)4-7-22(29)28-11-9-18(14-28)23-20(13-25-15-27-23)17-8-10-26-21(24)12-17/h2-3,5-6,8,10,12-13,15,18H,4,7,9,11,14H2,1H3,(H2,24,26)/t18-/m0/s1
InChIKeyWENRSAZUOXHECE-SFHVURJKSA-N
MW403.49 g/mol
LogP3.08
Rot. Bonds6

About 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 125013341) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID125013341
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](c3ncncc3-c3ccnc(N)c3)C2)cc1
InChIInChI=1S/C23H25N5O2/c1-30-19-5-2-16(3-6-19)4-7-22(29)28-11-9-18(14-28)23-20(13-25-15-27-23)17-8-10-26-21(24)12-17/h2-3,5-6,8,10,12-13,15,18H,4,7,9,11,14H2,1H3,(H2,24,26)/t18-/m0/s1
InChIKeyWENRSAZUOXHECE-SFHVURJKSA-N
XLogP3.08
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 127248630
1-[3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 110130603
3-(4-methoxyphenyl)-1-[3-(5-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 110263839
1-[2-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]morpholin-4-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 110092846
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670493
1-[3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255005
3-(4-methoxyphenyl)-1-[(3S)-3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95112570
1-[3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255007
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 125013341) is 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CC[C@H](c3ncncc3-c3ccnc(N)c3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is WENRSAZUOXHECE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-30-19-5-2-16(3-6-19)4-7-22(29)28-11-9-18(14-28)23-20(13-25-15-27-23)17-8-10-26-21(24)12-17/h2-3,5-6,8,10,12-13,15,18H,4,7,9,11,14H2,1H3,(H2,24,26)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 403.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 125013341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).