2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide

C22H31N7O2 — CID 57471866

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H31N7O2/c23-18-3-1-2-4-19(18)27-22-25-13-17(20(24)30)21(28-22)26-16-7-5-15(6-8-16)14-29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,14,23H2,(H2,24,30)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyLJNJNVNWOJBIMG-RBUKOAKNSA-N
MW425.54 g/mol
LogP1.83
Rot. Bonds7

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471866) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
PubChem CID57471866
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H31N7O2/c23-18-3-1-2-4-19(18)27-22-25-13-17(20(24)30)21(28-22)26-16-7-5-15(6-8-16)14-29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,14,23H2,(H2,24,30)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyLJNJNVNWOJBIMG-RBUKOAKNSA-N
XLogP1.83
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471966
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
CID 57471960
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(tetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184856
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-[(2-aminocyclohexyl)amino]-4-(dibenzofuran-3-ylamino)pyrimidine-5-carboxamide;methane
CID 143890446
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(isoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 71577948
tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
CID 57471974
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide (CID 57471866) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is LJNJNVNWOJBIMG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H31N7O2/c23-18-3-1-2-4-19(18)27-22-25-13-17(20(24)30)21(28-22)26-16-7-5-15(6-8-16)14-29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,14,23H2,(H2,24,30)(H2,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 1.83, 7 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-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).