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

C24H26N4O2 — CID 95814968

IUPAC1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O2/c1-30-19-12-10-18(11-13-19)20-16-26-24(25)27-23(20)21-8-5-15-28(21)22(29)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,21H,5,8-9,14-15H2,1H3,(H2,25,26,27)/t21-/m0/s1
InChIKeyKGLWBIMPEWZQLN-NRFANRHFSA-N
MW402.50 g/mol
LogP4.03
Rot. Bonds6

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

1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95814968) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID95814968
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O2/c1-30-19-12-10-18(11-13-19)20-16-26-24(25)27-23(20)21-8-5-15-28(21)22(29)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,21H,5,8-9,14-15H2,1H3,(H2,25,26,27)/t21-/m0/s1
InChIKeyKGLWBIMPEWZQLN-NRFANRHFSA-N
XLogP4.03
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
CID 129455791
1-[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95837037
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95836966

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 95814968) is 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KGLWBIMPEWZQLN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-30-19-12-10-18(11-13-19)20-16-26-24(25)27-23(20)21-8-5-15-28(21)22(29)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,16,21H,5,8-9,14-15H2,1H3,(H2,25,26,27)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95814968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).