2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide

C20H27N9O — CID 146646451

IUPAC2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(Nc2cc(C(N)=O)nc(NC3CC4CC(CCC#N)CC(C3)N4)n2)n[nH]1
InChIInChI=1S/C20H27N9O/c1-11-5-18(29-28-11)26-17-10-16(19(22)30)25-20(27-17)24-15-8-13-6-12(3-2-4-21)7-14(9-15)23-13/h5,10,12-15,23H,2-3,6-9H2,1H3,(H2,22,30)(H3,24,25,26,27,28,29)
InChIKeyBKYJTWWCQCSIGW-UHFFFAOYSA-N
MW409.50 g/mol
LogP1.97
Rot. Bonds7

About 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide

2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 146646451) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID146646451
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(Nc2cc(C(N)=O)nc(NC3CC4CC(CCC#N)CC(C3)N4)n2)n[nH]1
InChIInChI=1S/C20H27N9O/c1-11-5-18(29-28-11)26-17-10-16(19(22)30)25-20(27-17)24-15-8-13-6-12(3-2-4-21)7-14(9-15)23-13/h5,10,12-15,23H,2-3,6-9H2,1H3,(H2,22,30)(H3,24,25,26,27,28,29)
InChIKeyBKYJTWWCQCSIGW-UHFFFAOYSA-N
XLogP1.97
TPSA157.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[[7-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
CID 146645717
3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
CID 146646029
3-[7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-pyridin-4-ylquinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
CID 146644982
3-[(1S,5R)-3-[[4-hydrazinyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773713
N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 146645794
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458
3-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile
CID 146646837
[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175185632
5-N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine;methane
CID 165092955
2-(ethylamino)-1-[(1R,5S)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
CID 158412144
3-[(5S)-3-[[5-isocyano-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341948
methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 163253410

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide (CID 146646451) is 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide is Cc1cc(Nc2cc(C(N)=O)nc(NC3CC4CC(CCC#N)CC(C3)N4)n2)n[nH]1.
What is the InChIKey of 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is BKYJTWWCQCSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O/c1-11-5-18(29-28-11)26-17-10-16(19(22)30)25-20(27-17)24-15-8-13-6-12(3-2-4-21)7-14(9-15)23-13/h5,10,12-15,23H,2-3,6-9H2,1H3,(H2,22,30)(H3,24,25,26,27,28,29).
What are the key properties of 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide?
2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 409.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-cyanoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 146646451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).