(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide

C24H35N5OS — CID 92600893

IUPAC(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1cc(CN2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(C)s1
InChIInChI=1S/C24H35N5OS/c1-16(2)26-23(30)21-15-28(13-19-12-17(3)31-18(19)4)14-20(21)22-8-9-25-24(27-22)29-10-6-5-7-11-29/h8-9,12,16,20-21H,5-7,10-11,13-15H2,1-4H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyBGAYBKITERUTFZ-NHCUHLMSSA-N
MW441.65 g/mol
LogP3.89
Rot. Bonds6

About (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide

(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 92600893) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID92600893
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1cc(CN2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(C)s1
InChIInChI=1S/C24H35N5OS/c1-16(2)26-23(30)21-15-28(13-19-12-17(3)31-18(19)4)14-20(21)22-8-9-25-24(27-22)29-10-6-5-7-11-29/h8-9,12,16,20-21H,5-7,10-11,13-15H2,1-4H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyBGAYBKITERUTFZ-NHCUHLMSSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580148
(3R,4R)-N-propan-2-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580189
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574913
(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574919
(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580229
(3R,4R)-1-(3-methylpyridine-4-carbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92563403
(3R,4R)-1-(3-methoxypropanoyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580230
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610206
(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610192
(3S,4S)-N-methyl-1-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide (CID 92600893) is (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide is Cc1cc(CN2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(C)s1.
What is the InChIKey of (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is BGAYBKITERUTFZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-16(2)26-23(30)21-15-28(13-19-12-17(3)31-18(19)4)14-20(21)22-8-9-25-24(27-22)29-10-6-5-7-11-29/h8-9,12,16,20-21H,5-7,10-11,13-15H2,1-4H3,(H,26,30)/t20-,21-/m1/s1.
What are the key properties of (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 441.65 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92600893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).