(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C19H27N5O2 — CID 92610188

IUPAC(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C19H27N5O2/c1-20-17(25)15-12-24(18(26)13-5-4-6-13)11-14(15)16-7-8-21-19(22-16)23-9-2-3-10-23/h7-8,13-15H,2-6,9-12H2,1H3,(H,20,25)/t14-,15-/m1/s1
InChIKeyRALTWURLRJBJPR-HUUCEWRRSA-N
MW357.46 g/mol
LogP1.16
Rot. Bonds4

About (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610188) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610188
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C19H27N5O2/c1-20-17(25)15-12-24(18(26)13-5-4-6-13)11-14(15)16-7-8-21-19(22-16)23-9-2-3-10-23/h7-8,13-15H,2-6,9-12H2,1H3,(H,20,25)/t14-,15-/m1/s1
InChIKeyRALTWURLRJBJPR-HUUCEWRRSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 56868588
1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
CID 56870713
1-(Cyclohexylmethyl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
CID 56901227
4-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 72044220
(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92553173
(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92585512
(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610189
(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610190
1-[3-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110269654
1-[3-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270125
Cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
US11572374, Example 27-1
CID 146382487

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610188) is (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is RALTWURLRJBJPR-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-20-17(25)15-12-24(18(26)13-5-4-6-13)11-14(15)16-7-8-21-19(22-16)23-9-2-3-10-23/h7-8,13-15H,2-6,9-12H2,1H3,(H,20,25)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).