2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide

C21H22N8O — CID 57471946

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESN#Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1
InChIInChI=1S/C21H22N8O/c22-10-14-6-5-12-9-13(7-8-17(12)26-14)27-20-15(19(24)30)11-25-21(29-20)28-18-4-2-1-3-16(18)23/h5-9,11,16,18H,1-4,23H2,(H2,24,30)(H2,25,27,28,29)/t16-,18+/m0/s1
InChIKeyDOYUOFHRLXFWCP-FUHWJXTLSA-N
MW402.46 g/mol
LogP2.42
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide (PubChem CID 57471946) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide
PubChem CID57471946
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESN#Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1
InChIInChI=1S/C21H22N8O/c22-10-14-6-5-12-9-13(7-8-17(12)26-14)27-20-15(19(24)30)11-25-21(29-20)28-18-4-2-1-3-16(18)23/h5-9,11,16,18H,1-4,23H2,(H2,24,30)(H2,25,27,28,29)/t16-,18+/m0/s1
InChIKeyDOYUOFHRLXFWCP-FUHWJXTLSA-N
XLogP2.42
TPSA155.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium
CID 143890623
2-[(2-aminocyclohexyl)amino]-4-(dibenzofuran-3-ylamino)pyrimidine-5-carboxamide;methane
CID 143890446
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471966
2-[(2-aminocyclohexyl)amino]-4-(4-pyridin-3-ylanilino)pyrimidine-5-carboxamide
CID 75165400
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184610
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184856

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide (CID 57471946) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide is N#Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is DOYUOFHRLXFWCP-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22N8O/c22-10-14-6-5-12-9-13(7-8-17(12)26-14)27-20-15(19(24)30)11-25-21(29-20)28-18-4-2-1-3-16(18)23/h5-9,11,16,18H,1-4,23H2,(H2,24,30)(H2,25,27,28,29)/t16-,18+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-cyanoquinolin-6-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).