(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol

C23H27N5O — CID 177265624

IUPAC(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyNIIHNXFFIBJUMU-KRWDZBQOSA-N
MW389.50 g/mol
LogP4.18
Rot. Bonds8

About (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol

(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol (PubChem CID 177265624) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
PubChem CID177265624
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyNIIHNXFFIBJUMU-KRWDZBQOSA-N
XLogP4.18
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol with MolForge

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Related Compounds

(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
(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
(2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
CID 177265613
(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
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
(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol
CID 71041909
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 163443524
3-[[2-amino-5-(cyclohexylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 123805041
(2S)-2-[(2-amino-5-phenylmethoxypyrimidin-4-yl)amino]pentan-1-ol
CID 70856450
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 170154952

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol (CID 177265624) is (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
The InChIKey is NIIHNXFFIBJUMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O/c1-2-8-17(13-14-29)25-22-21-20(26-23(24)27-22)18-11-6-7-12-19(18)28(21)15-16-9-4-3-5-10-16/h3-7,9-12,17,29H,2,8,13-15H2,1H3,(H3,24,25,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol?
(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol has a molecular weight of 389.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol is sourced from PubChem (CID 177265624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).