[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol

C25H33N5O3 — CID 177317589

IUPAC[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
SMILESCCCCCCO.COc1ccc(CO)cc1Cn1c2ccccc2c2nc(N)nc(N)c21
InChIInChI=1S/C19H19N5O2.C6H14O/c1-26-15-7-6-11(10-25)8-12(15)9-24-14-5-3-2-4-13(14)16-17(24)18(20)23-19(21)22-16;1-2-3-4-5-6-7/h2-8,25H,9-10H2,1H3,(H4,20,21,22,23);7H,2-6H2,1H3
InChIKeyXCKXTHJFQNMLSQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.86
Rot. Bonds8

About [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol

[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol (PubChem CID 177317589) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol.

Molecular Properties

Compound Name[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
PubChem CID177317589
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
SMILESCCCCCCO.COc1ccc(CO)cc1Cn1c2ccccc2c2nc(N)nc(N)c21
InChIInChI=1S/C19H19N5O2.C6H14O/c1-26-15-7-6-11(10-25)8-12(15)9-24-14-5-3-2-4-13(14)16-17(24)18(20)23-19(21)22-16;1-2-3-4-5-6-7/h2-8,25H,9-10H2,1H3,(H4,20,21,22,23);7H,2-6H2,1H3
InChIKeyXCKXTHJFQNMLSQ-UHFFFAOYSA-N
XLogP3.86
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
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
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317322
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
[3-[(2-amino-4-chloro-8-fluoropyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol
CID 177265516
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-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317420
(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
CID 177317585
cis-(1R,2S)-2-[[3-[[2-amino-4-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]cyclopentan-1-ol
CID 177265506

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol?
The IUPAC name of [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol (CID 177317589) is [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol.
What is the SMILES notation for [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol?
The canonical SMILES for [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol is CCCCCCO.COc1ccc(CO)cc1Cn1c2ccccc2c2nc(N)nc(N)c21.
What is the InChIKey of [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol?
The InChIKey is XCKXTHJFQNMLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C6H14O/c1-26-15-7-6-11(10-25)8-12(15)9-24-14-5-3-2-4-13(14)16-17(24)18(20)23-19(21)22-16;1-2-3-4-5-6-7/h2-8,25H,9-10H2,1H3,(H4,20,21,22,23);7H,2-6H2,1H3.
What are the key properties of [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol?
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol has a molecular weight of 451.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol is sourced from PubChem (CID 177317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).