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

C22H25N7O — CID 118011296

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
SMILESC=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc2N1C
InChIInChI=1S/C22H25N7O/c1-14-12-28(13-24-14)18-8-7-16(10-20(18)30-4)25-22-23-11-19-21(26-22)29-9-5-6-17(29)15(2)27(19)3/h7-8,10-13,17H,2,5-6,9H2,1,3-4H3,(H,23,25,26)
InChIKeyLZVFWMQMUGDUPA-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.66
Rot. Bonds4

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

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine (PubChem CID 118011296) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-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-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
PubChem CID118011296
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
SMILESC=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc2N1C
InChIInChI=1S/C22H25N7O/c1-14-12-28(13-24-14)18-8-7-16(10-20(18)30-4)25-22-23-11-19-21(26-22)29-9-5-6-17(29)15(2)27(19)3/h7-8,10-13,17H,2,5-6,9H2,1,3-4H3,(H,23,25,26)
InChIKeyLZVFWMQMUGDUPA-UHFFFAOYSA-N
XLogP3.66
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-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-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine (CID 118011296) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-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-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-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine is C=C1C2CCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc2N1C.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
The InChIKey is LZVFWMQMUGDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14-12-28(13-24-14)18-8-7-16(10-20(18)30-4)25-22-23-11-19-21(26-22)29-9-5-6-17(29)15(2)27(19)3/h7-8,10-13,17H,2,5-6,9H2,1,3-4H3,(H,23,25,26).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine has a molecular weight of 403.49 g/mol, XLogP of 3.66, 4 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-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine is sourced from PubChem (CID 118011296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).