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

C19H28ClN5O2 — CID 127021164

IUPAC(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C19H27N5O2.ClH/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);1H/t14-,15-;/m1./s1
InChIKeyNWBFCSLGUNNQII-CTHHTMFSSA-N
MW393.92 g/mol
LogP1.59
Rot. Bonds4

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

(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 127021164) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID127021164
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C19H27N5O2.ClH/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);1H/t14-,15-;/m1./s1
InChIKeyNWBFCSLGUNNQII-CTHHTMFSSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
The IUPAC name of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 127021164) is (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CNC(=O)[C@@H]1CN(C(=O)C2CCC2)C[C@H]1c1ccnc(N2CCCC2)n1.Cl.
What is the InChIKey of (3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is NWBFCSLGUNNQII-CTHHTMFSSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/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);1H/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;hydrochloride?
(3S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 1.59, 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;hydrochloride is sourced from PubChem (CID 127021164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).