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

C17H25N5O3 — CID 92610190

IUPAC(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)COC)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C17H25N5O3/c1-18-16(24)13-10-22(15(23)11-25-2)9-12(13)14-5-6-19-17(20-14)21-7-3-4-8-21/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyCDMSECGJZRIQGO-CHWSQXEVSA-N
MW347.42 g/mol
LogP0.01
Rot. Bonds5

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

(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610190) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610190
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)COC)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C17H25N5O3/c1-18-16(24)13-10-22(15(23)11-25-2)9-12(13)14-5-6-19-17(20-14)21-7-3-4-8-21/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyCDMSECGJZRIQGO-CHWSQXEVSA-N
XLogP0.01
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
CID 56870713
(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-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610188
(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610189
4-(2-Methylpyrimidin-4-yl)pyrrolidin-2-one
CID 115529931
(4S)-4-[(6-aminopyrimidin-4-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 124755870
(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 127021162
(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 127021163
(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 127021164
(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 127021165
(3R)-4-[(1R)-1-fluoroethyl]-3-(2-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 141420577

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610190) is (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)COC)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is CDMSECGJZRIQGO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-18-16(24)13-10-22(15(23)11-25-2)9-12(13)14-5-6-19-17(20-14)21-7-3-4-8-21/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).