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

C17H25N5O2 — CID 92585512

IUPAC(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C17H25N5O2/c1-3-15(23)22-10-12(13(11-22)16(24)18-2)14-6-7-19-17(20-14)21-8-4-5-9-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyGABBIWIRSGLKQB-CHWSQXEVSA-N
MW331.42 g/mol
LogP0.77
Rot. Bonds4

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

(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92585512) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92585512
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C17H25N5O2/c1-3-15(23)22-10-12(13(11-22)16(24)18-2)14-6-7-19-17(20-14)21-8-4-5-9-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyGABBIWIRSGLKQB-CHWSQXEVSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.77
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-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92585512) is (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1.
What is the InChIKey of (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is GABBIWIRSGLKQB-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-3-15(23)22-10-12(13(11-22)16(24)18-2)14-6-7-19-17(20-14)21-8-4-5-9-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,18,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.77, 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-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92585512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).