4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine

C27H32N6O — CID 177317420

IUPAC4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCNC4)ccc3OC)c12
InChIInChI=1S/C27H32N6O/c1-3-4-14-30-26-25-24(31-27(28)32-26)21-9-5-6-10-22(21)33(25)17-20-15-18(11-12-23(20)34-2)19-8-7-13-29-16-19/h5-6,8-12,15,29H,3-4,7,13-14,16-17H2,1-2H3,(H3,28,30,31,32)
InChIKeyZKBIYFQUFWRTIA-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.81
Rot. Bonds8

About 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine

4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (PubChem CID 177317420) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
PubChem CID177317420
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCNC4)ccc3OC)c12
InChIInChI=1S/C27H32N6O/c1-3-4-14-30-26-25-24(31-27(28)32-26)21-9-5-6-10-22(21)33(25)17-20-15-18(11-12-23(20)34-2)19-8-7-13-29-16-19/h5-6,8-12,15,29H,3-4,7,13-14,16-17H2,1-2H3,(H3,28,30,31,32)
InChIKeyZKBIYFQUFWRTIA-UHFFFAOYSA-N
XLogP4.81
TPSA90.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 177317549
5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
CID 177317565
4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317725
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317322
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
CID 177317641
4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317594
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
(3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
CID 177265571
(3S)-3-[[2-amino-5-[[2-methoxy-5-[1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
CID 177265643
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (CID 177317420) is 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCNC4)ccc3OC)c12.
What is the InChIKey of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The InChIKey is ZKBIYFQUFWRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-3-4-14-30-26-25-24(31-27(28)32-26)21-9-5-6-10-22(21)33(25)17-20-15-18(11-12-23(20)34-2)19-8-7-13-29-16-19/h5-6,8-12,15,29H,3-4,7,13-14,16-17H2,1-2H3,(H3,28,30,31,32).
What are the key properties of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine has a molecular weight of 456.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is sourced from PubChem (CID 177317420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).