N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide

C18H26N6O2 — CID 124971244

IUPACN-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1)C(=O)c1cccn1C
InChIInChI=1S/C18H26N6O2/c1-21(2)15-10-16(20-13-19-15)24-9-7-18(26,12-24)11-23(4)17(25)14-6-5-8-22(14)3/h5-6,8,10,13,26H,7,9,11-12H2,1-4H3/t18-/m1/s1
InChIKeyJVEXMSSLUCXFIK-GOSISDBHSA-N
MW358.45 g/mol
LogP0.59
Rot. Bonds5

About N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide

N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 124971244) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID124971244
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1)C(=O)c1cccn1C
InChIInChI=1S/C18H26N6O2/c1-21(2)15-10-16(20-13-19-15)24-9-7-18(26,12-24)11-23(4)17(25)14-6-5-8-22(14)3/h5-6,8,10,13,26H,7,9,11-12H2,1-4H3/t18-/m1/s1
InChIKeyJVEXMSSLUCXFIK-GOSISDBHSA-N
XLogP0.59
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 125003057
N-[[1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 110124435
N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 110124391
N-[[1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 110124434
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpyridazine-3-carboxamide
CID 124991567
N-[[(3R)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124943360
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 114951367
N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 124980816
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[methyl-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]amino]methyl]pyrrolidin-3-ol
CID 132779508
(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 129458535
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 124976909
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-1-propylpyrazole-3-carboxamide
CID 124965660

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide (CID 124971244) is N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide is CN(C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1)C(=O)c1cccn1C.
What is the InChIKey of N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is JVEXMSSLUCXFIK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-21(2)15-10-16(20-13-19-15)24-9-7-18(26,12-24)11-23(4)17(25)14-6-5-8-22(14)3/h5-6,8,10,13,26H,7,9,11-12H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide?
N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 124971244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).