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

C17H26ClN5O2 — CID 127021165

IUPAC(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1.Cl
InChIInChI=1S/C17H25N5O2.ClH/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);1H/t12-,13-;/m1./s1
InChIKeyKVKVYMQWIZHRKR-OJERSXHUSA-N
MW367.88 g/mol
LogP1.20
Rot. Bonds4

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

(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 127021165) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID127021165
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1.Cl
InChIInChI=1S/C17H25N5O2.ClH/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);1H/t12-,13-;/m1./s1
InChIKeyKVKVYMQWIZHRKR-OJERSXHUSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.20
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;hydrochloride?
The IUPAC name of (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 127021165) is (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCC(=O)N1C[C@@H](C(=O)NC)[C@H](c2ccnc(N3CCCC3)n2)C1.Cl.
What is the InChIKey of (3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is KVKVYMQWIZHRKR-OJERSXHUSA-N. The full InChI is InChI=1S/C17H25N5O2.ClH/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);1H/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;hydrochloride?
(3S,4S)-N-methyl-1-propanoyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 1.20, 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;hydrochloride is sourced from PubChem (CID 127021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).