N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen

C28H38N6O2 — CID 176696828

IUPACN,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
SMILESCN(C)C1CCCCC1.COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1O.[H][H].[H][H]
InChIInChI=1S/C20H17N5O2.C8H17N.2H2/c1-27-18-11-14(6-7-17(18)26)24-20-21-9-8-19(25-20)23-15-10-13-4-2-3-5-16(13)22-12-15;1-9(2)8-6-4-3-5-7-8;;/h2-12,26H,1H3,(H2,21,23,24,25);8H,3-7H2,1-2H3;2*1H
InChIKeyFLIBEVFJQYYQCC-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.60
Rot. Bonds6

About N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen

N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen (PubChem CID 176696828) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen.

Molecular Properties

Compound NameN,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
PubChem CID176696828
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC NameN,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
SMILESCN(C)C1CCCCC1.COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1O.[H][H].[H][H]
InChIInChI=1S/C20H17N5O2.C8H17N.2H2/c1-27-18-11-14(6-7-17(18)26)24-20-21-9-8-19(25-20)23-15-10-13-4-2-3-5-16(13)22-12-15;1-9(2)8-6-4-3-5-7-8;;/h2-12,26H,1H3,(H2,21,23,24,25);8H,3-7H2,1-2H3;2*1H
InChIKeyFLIBEVFJQYYQCC-UHFFFAOYSA-N
XLogP6.60
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696620
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 176696808
2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 20826946
2-N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826921
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
2-N-(5,6-dimethoxy-3-pyridinyl)-4-N-(7-fluoro-1,5-naphthyridin-3-yl)pyrimidine-2,4-diamine
CID 176696480
4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176696478

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen?
The IUPAC name of N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen (CID 176696828) is N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen.
What is the SMILES notation for N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen?
The canonical SMILES for N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen is CN(C)C1CCCCC1.COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1O.[H][H].[H][H].
What is the InChIKey of N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen?
The InChIKey is FLIBEVFJQYYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2.C8H17N.2H2/c1-27-18-11-14(6-7-17(18)26)24-20-21-9-8-19(25-20)23-15-10-13-4-2-3-5-16(13)22-12-15;1-9(2)8-6-4-3-5-7-8;;/h2-12,26H,1H3,(H2,21,23,24,25);8H,3-7H2,1-2H3;2*1H.
What are the key properties of N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen?
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen has a molecular weight of 490.65 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen is sourced from PubChem (CID 176696828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).