N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine

C26H33N7O — CID 118011307

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
SMILESC=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)nc(CC(C)C)c2N1C
InChIInChI=1S/C26H33N7O/c1-16(2)12-20-24-25(33-11-7-8-21(33)18(4)31(24)5)30-26(29-20)28-19-9-10-22(23(13-19)34-6)32-14-17(3)27-15-32/h9-10,13-16,21H,4,7-8,11-12H2,1-3,5-6H3,(H,28,29,30)
InChIKeyGNWTUMRDMJHVSG-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.85
Rot. Bonds6

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine (PubChem CID 118011307) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
PubChem CID118011307
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
SMILESC=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)nc(CC(C)C)c2N1C
InChIInChI=1S/C26H33N7O/c1-16(2)12-20-24-25(33-11-7-8-21(33)18(4)31(24)5)30-26(29-20)28-19-9-10-22(23(13-19)34-6)32-14-17(3)27-15-32/h9-10,13-16,21H,4,7-8,11-12H2,1-3,5-6H3,(H,28,29,30)
InChIKeyGNWTUMRDMJHVSG-UHFFFAOYSA-N
XLogP4.85
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011296
(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652397
4-ethyl-8-hydroxy-5-(2-methoxyethyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 138653270
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
CID 86344122
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-piperidin-1-ylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclohexane]-2-amine
CID 71260471
4-ethyl-2-[3-ethyl-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652354
4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one
CID 159509857
8-(4-fluoropiperidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340581
7-cyclobutyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123965914
6-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 178075717
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine (CID 118011307) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine is C=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)nc(CC(C)C)c2N1C.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
The InChIKey is GNWTUMRDMJHVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-16(2)12-20-24-25(33-11-7-8-21(33)18(4)31(24)5)30-26(29-20)28-19-9-10-22(23(13-19)34-6)32-14-17(3)27-15-32/h9-10,13-16,21H,4,7-8,11-12H2,1-3,5-6H3,(H,28,29,30).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine has a molecular weight of 459.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine is sourced from PubChem (CID 118011307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).