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

C18H28ClN5O2 — CID 127021163

IUPAC(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C18H27N5O2.ClH/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);1H/t13-,14-;/m1./s1
InChIKeyZNVZFPUMVOXQIE-DTPOWOMPSA-N
MW381.91 g/mol
LogP1.44
Rot. Bonds4

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

(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 127021163) has the molecular formula C18H28ClN5O2 and a molecular weight of 381.91 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID127021163
Molecular FormulaC18H28ClN5O2
Molecular Weight381.91 g/mol
Exact Mass381.19
IUPAC Name(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1.Cl
InChIInChI=1S/C18H27N5O2.ClH/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);1H/t13-,14-;/m1./s1
InChIKeyZNVZFPUMVOXQIE-DTPOWOMPSA-N
XLogP1.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 56868588
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CID 56870713
1-(Cyclohexylmethyl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
CID 56901227
4-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 72044220
3-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 72143548
(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
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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
1-[3-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110269654
1-[3-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270125

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;hydrochloride?
The IUPAC name of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 127021163) is (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CNC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@H]1c1ccnc(N2CCCC2)n1.Cl.
What is the InChIKey of (3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZNVZFPUMVOXQIE-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H27N5O2.ClH/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);1H/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;hydrochloride?
(3S,4S)-N-methyl-1-(2-methylpropanoyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 381.91 g/mol, XLogP of 1.44, 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;hydrochloride is sourced from PubChem (CID 127021163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).