(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C22H32N6O — CID 170512587

IUPAC(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1
InChIInChI=1S/C22H32N6O/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27)/t18-,19+,22+/m1/s1
InChIKeyJUOFQGQGKPJQIF-DXIQSLLYSA-N
MW396.54 g/mol
LogP3.03
Rot. Bonds8

About (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170512587) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170512587
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1
InChIInChI=1S/C22H32N6O/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27)/t18-,19+,22+/m1/s1
InChIKeyJUOFQGQGKPJQIF-DXIQSLLYSA-N
XLogP3.03
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182485
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182486
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182487
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 122182488
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
CID 122182489
(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
CID 122182490
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
CID 122182491
(3a-butyl-5-fluoro-1,2,3,6-tetrahydroindazol-3-yl)-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 68085306
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)methanone
CID 140573407
N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide
CID 169170344
N-[6-[[(5-fluoro-2-methylpyrimidin-4-yl)amino]methyl]spiro[3.3]heptan-2-yl]-2-(1H-pyrazol-5-yl)acetamide
CID 166434235
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-methyl-5-(2-methylpropyl)pyrazolidin-3-yl]methanone
CID 89688010

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170512587) is (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1.
What is the InChIKey of (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JUOFQGQGKPJQIF-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27)/t18-,19+,22+/m1/s1.
What are the key properties of (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170512587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).