2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine

C21H33N9O2 — CID 170573053

IUPAC2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine
SMILES[H]/N=c1\cc(N2CCOCC2)nc(OC2CCC(Nc3ncc(CN(C)C)cn3)CC2)n1N
InChIInChI=1S/C21H33N9O2/c1-28(2)14-15-12-24-20(25-13-15)26-16-3-5-17(6-4-16)32-21-27-19(11-18(22)30(21)23)29-7-9-31-10-8-29/h11-13,16-17,22H,3-10,14,23H2,1-2H3,(H,24,25,26)/b22-18+
InChIKeyPKHWVILUZFATQN-RELWKKBWSA-N
MW443.56 g/mol
LogP0.57
Rot. Bonds7

About 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine

2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine (PubChem CID 170573053) has the molecular formula C21H33N9O2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine.

Molecular Properties

Compound Name2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine
PubChem CID170573053
Molecular FormulaC21H33N9O2
Molecular Weight443.56 g/mol
Exact Mass443.28
IUPAC Name2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine
SMILES[H]/N=c1\cc(N2CCOCC2)nc(OC2CCC(Nc3ncc(CN(C)C)cn3)CC2)n1N
InChIInChI=1S/C21H33N9O2/c1-28(2)14-15-12-24-20(25-13-15)26-16-3-5-17(6-4-16)32-21-27-19(11-18(22)30(21)23)29-7-9-31-10-8-29/h11-13,16-17,22H,3-10,14,23H2,1-2H3,(H,24,25,26)/b22-18+
InChIKeyPKHWVILUZFATQN-RELWKKBWSA-N
XLogP0.57
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2-[[4-[(3-iodo-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxy-N,N-dimethylacetamide
CID 165113573
[5-[4-[(5-methylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-2,6-naphthyridin-3-yl]methanesulfonamide
CID 175780892
4-N,4-N-dimethyl-2-N-[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]pyrimidine-2,4-diamine
CID 170394748
N-[4-[(7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]-5-propoxypyrimidin-2-amine
CID 165113223
5-[4-[(5-bromopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-amine
CID 165113640
[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
CID 175781293
2-[2-[[4-[(3-methyl-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyacetic acid
CID 175633179
N,N-dimethyl-2-[2-[[4-[[3-(methylsulfamoyl)-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyacetamide
CID 165113584
5-ethyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
CID 90454078
5-iodo-N-[4-[(7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]pyrimidin-2-amine
CID 165113010
6-methyl-2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 170394833
5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
CID 170121746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine?
The IUPAC name of 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine (CID 170573053) is 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine.
What is the SMILES notation for 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine?
The canonical SMILES for 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine is [H]/N=c1\cc(N2CCOCC2)nc(OC2CCC(Nc3ncc(CN(C)C)cn3)CC2)n1N.
What is the InChIKey of 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine?
The InChIKey is PKHWVILUZFATQN-RELWKKBWSA-N. The full InChI is InChI=1S/C21H33N9O2/c1-28(2)14-15-12-24-20(25-13-15)26-16-3-5-17(6-4-16)32-21-27-19(11-18(22)30(21)23)29-7-9-31-10-8-29/h11-13,16-17,22H,3-10,14,23H2,1-2H3,(H,24,25,26)/b22-18+.
What are the key properties of 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine?
2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine has a molecular weight of 443.56 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(dimethylamino)methyl]pyrimidin-2-yl]amino]cyclohexyl]oxy-6-imino-4-morpholin-4-ylpyrimidin-1-amine is sourced from PubChem (CID 170573053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).