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

C18H27N5O2 — CID 92553173

IUPAC(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H27N5O2/c1-12(2)17(25)23-10-13(14(11-23)16(24)19-3)15-6-7-20-18(21-15)22-8-4-5-9-22/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,19,24)/t13-,14-/m1/s1
InChIKeyGCLDSDWYGYLUJS-ZIAGYGMSSA-N
MW345.45 g/mol
LogP1.02
Rot. Bonds4

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

(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92553173) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92553173
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H27N5O2/c1-12(2)17(25)23-10-13(14(11-23)16(24)19-3)15-6-7-20-18(21-15)22-8-4-5-9-22/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,19,24)/t13-,14-/m1/s1
InChIKeyGCLDSDWYGYLUJS-ZIAGYGMSSA-N
XLogP1.02
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92553173) is (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is GCLDSDWYGYLUJS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(2)17(25)23-10-13(14(11-23)16(24)19-3)15-6-7-20-18(21-15)22-8-4-5-9-22/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,19,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92553173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).