1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone

C22H23N5O2 — CID 95815058

IUPAC1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESCOc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N5O2/c1-29-17-9-7-15(8-10-17)18-14-25-22(23)26-21(18)19-6-4-12-27(19)20(28)13-16-5-2-3-11-24-16/h2-3,5,7-11,14,19H,4,6,12-13H2,1H3,(H2,23,25,26)/t19-/m0/s1
InChIKeySDGVGAHXYMIQDR-IBGZPJMESA-N
MW389.46 g/mol
LogP3.04
Rot. Bonds5

About 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone

1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 95815058) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
PubChem CID95815058
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESCOc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N5O2/c1-29-17-9-7-15(8-10-17)18-14-25-22(23)26-21(18)19-6-4-12-27(19)20(28)13-16-5-2-3-11-24-16/h2-3,5,7-11,14,19H,4,6,12-13H2,1H3,(H2,23,25,26)/t19-/m0/s1
InChIKeySDGVGAHXYMIQDR-IBGZPJMESA-N
XLogP3.04
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814968
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95836966
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
1-[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95837037
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
5-(4-methoxyphenyl)-4-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyrimidin-2-amine
CID 95814992
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
1-[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110248860

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone (CID 95815058) is 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone is COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)Cc2ccccn2)cc1.
What is the InChIKey of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is SDGVGAHXYMIQDR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-17-9-7-15(8-10-17)18-14-25-22(23)26-21(18)19-6-4-12-27(19)20(28)13-16-5-2-3-11-24-16/h2-3,5,7-11,14,19H,4,6,12-13H2,1H3,(H2,23,25,26)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 389.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-pyridin-2-ylethanone is sourced from PubChem (CID 95815058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).