N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

C18H27N7O — CID 91911103

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C18H27N7O/c1-5-25-13(2)15(9-21-25)17(26)22-16-12-24(11-14(16)10-23(3)4)18-19-7-6-8-20-18/h6-9,14,16H,5,10-12H2,1-4H3,(H,22,26)/t14-,16-/m1/s1
InChIKeyZSAHZGQTTADTFT-GDBMZVCRSA-N
MW357.46 g/mol
LogP0.80
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 91911103) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID91911103
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C18H27N7O/c1-5-25-13(2)15(9-21-25)17(26)22-16-12-24(11-14(16)10-23(3)4)18-19-7-6-8-20-18/h6-9,14,16H,5,10-12H2,1-4H3,(H,22,26)/t14-,16-/m1/s1
InChIKeyZSAHZGQTTADTFT-GDBMZVCRSA-N
XLogP0.80
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 165130041
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CID 57392406
Irak4-IN-11
CID 163409097
US9932325, Example 149
CID 132244718
1-cyclopentyl-6-[(1R)-1-[3-(4-methylpyrimidin-2-yl)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873909
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(pyrazin-2-ylmethyl)pyrazole-4-carboxamide
CID 137128031
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 91911067
4-[(1-Methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 146367229
2-[Methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 154599650
N-[2-(5-methylpyrazol-1-yl)ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 25914951
(4-Methylpyrimidin-5-yl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53561207
(4-Methylpyrimidin-5-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (CID 91911103) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is CCn1ncc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is ZSAHZGQTTADTFT-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H27N7O/c1-5-25-13(2)15(9-21-25)17(26)22-16-12-24(11-14(16)10-23(3)4)18-19-7-6-8-20-18/h6-9,14,16H,5,10-12H2,1-4H3,(H,22,26)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91911103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).