(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C26H29N5O2 — CID 92565387

IUPAC(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)cc2)n1
InChIInChI=1S/C26H29N5O2/c1-17-28-15-21(22-7-5-6-12-27-22)24(30-17)19-10-8-18(9-11-19)14-29-25(33)20-13-23(32)31(16-20)26(2,3)4/h5-12,15,20H,13-14,16H2,1-4H3,(H,29,33)/t20-/m0/s1
InChIKeyNMYZNCLTRKRKLM-FQEVSTJZSA-N
MW443.55 g/mol
LogP3.78
Rot. Bonds5

About (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 92565387) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID92565387
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)cc2)n1
InChIInChI=1S/C26H29N5O2/c1-17-28-15-21(22-7-5-6-12-27-22)24(30-17)19-10-8-18(9-11-19)14-29-25(33)20-13-23(32)31(16-20)26(2,3)4/h5-12,15,20H,13-14,16H2,1-4H3,(H,29,33)/t20-/m0/s1
InChIKeyNMYZNCLTRKRKLM-FQEVSTJZSA-N
XLogP3.78
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
(3R)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438277
(3S)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438279
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
(3R)-1-tert-butyl-5-oxo-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-3-carboxamide
CID 9352503
N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 110238436
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 70750335
1-tert-butyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 138035616
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
(3R)-1-tert-butyl-5-oxo-N-[(3-piperidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92613351
(1R)-N-[[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 51584655

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 92565387) is (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)cc2)n1.
What is the InChIKey of (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NMYZNCLTRKRKLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-28-15-21(22-7-5-6-12-27-22)24(30-17)19-10-8-18(9-11-19)14-29-25(33)20-13-23(32)31(16-20)26(2,3)4/h5-12,15,20H,13-14,16H2,1-4H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-[[4-(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92565387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).