(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H32N6O2 — CID 169412945

IUPAC(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1
InChIInChI=1S/C23H32N6O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28)/t18-,20+,23+/m1/s1
InChIKeyRQFPOYKTNBESAL-RFWXGWTQSA-N
MW424.55 g/mol
LogP2.93
Rot. Bonds7

About (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169412945) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169412945
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1
InChIInChI=1S/C23H32N6O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28)/t18-,20+,23+/m1/s1
InChIKeyRQFPOYKTNBESAL-RFWXGWTQSA-N
XLogP2.93
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

US10022354, Example 197
CID 121279738
N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-methyl-1H-pyrazole-5-carboxamide
CID 72852170
N-{4-[(Dimethylamino)methyl]-1-(pyrimidin-4-YL)pyrrolidin-3-YL}-3-methyl-1H-pyrazole-5-carboxamide
CID 91910945
5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1H-pyrazole-3-carboxamide
CID 91923176
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122689
5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 56740156
(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
CID 110114773
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
CID 110139292
3-tert-butyl-N-[[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-5-carboxamide
CID 69923335
3-Cyclopentyl-5-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 136220005
N-cyclohexyl-6-methyl-2-(1H-pyrazol-4-yl)pyrimidine-4-carboxamide
CID 168879388
N-[(2S)-1,1-dicyclohexyl-3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-5-yl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 175433146

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169412945) is (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCc2ccn[nH]2)C3)nc(C)n1.
What is the InChIKey of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RQFPOYKTNBESAL-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-14(2)7-9-23(22(31)24-13-17-8-10-25-28-17)12-18-5-6-20(23)29(18)21(30)19-11-15(3)26-16(4)27-19/h8,10-11,14,18,20H,5-7,9,12-13H2,1-4H3,(H,24,31)(H,25,28)/t18-,20+,23+/m1/s1.
What are the key properties of (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).