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

C18H28ClN5O3 — CID 127021162

IUPAC(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)CCOC)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C18H27N5O3.ClH/c1-19-17(25)14-12-23(16(24)6-10-26-2)11-13(14)15-5-7-20-18(21-15)22-8-3-4-9-22;/h5,7,13-14H,3-4,6,8-12H2,1-2H3,(H,19,25);1H/t13-,14-;/m1./s1
InChIKeyKEIDPNNDXSVNBI-DTPOWOMPSA-N
MW397.91 g/mol
LogP0.82
Rot. Bonds6

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

(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 127021162) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID127021162
Molecular FormulaC18H28ClN5O3
Molecular Weight397.91 g/mol
Exact Mass397.19
IUPAC Name(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)CCOC)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C18H27N5O3.ClH/c1-19-17(25)14-12-23(16(24)6-10-26-2)11-13(14)15-5-7-20-18(21-15)22-8-3-4-9-22;/h5,7,13-14H,3-4,6,8-12H2,1-2H3,(H,19,25);1H/t13-,14-;/m1./s1
InChIKeyKEIDPNNDXSVNBI-DTPOWOMPSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 56868588
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
(3S,4S)-1-(2-methoxyacetyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610190
4-(2-Methylpyrimidin-4-yl)pyrrolidin-2-one
CID 115529931
4-(1-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidin-4-yl)pyrimidine
CID 72850965
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 127021162) is (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CNC(=O)[C@@H]1CN(C(=O)CCOC)C[C@H]1c1ccnc(N2CCCC2)n1.Cl.
What is the InChIKey of (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is KEIDPNNDXSVNBI-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H27N5O3.ClH/c1-19-17(25)14-12-23(16(24)6-10-26-2)11-13(14)15-5-7-20-18(21-15)22-8-3-4-9-22;/h5,7,13-14H,3-4,6,8-12H2,1-2H3,(H,19,25);1H/t13-,14-;/m1./s1.
What are the key properties of (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methoxypropanoyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 127021162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).