(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

C32H42N6O3 — CID 177265571

IUPAC(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCN(CCOC)C4)ccc3OC)c12
InChIInChI=1S/C32H42N6O3/c1-4-8-25(14-17-39)34-31-30-29(35-32(33)36-31)26-10-5-6-11-27(26)38(30)21-24-19-22(12-13-28(24)41-3)23-9-7-15-37(20-23)16-18-40-2/h5-6,9-13,19,25,39H,4,7-8,14-18,20-21H2,1-3H3,(H3,33,34,35,36)/t25-/m0/s1
InChIKeyBAHCSSQWSKMYHG-VWLOTQADSA-N
MW558.73 g/mol
LogP4.92
Rot. Bonds13

About (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

(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 (PubChem CID 177265571) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177265571
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Name(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCN(CCOC)C4)ccc3OC)c12
InChIInChI=1S/C32H42N6O3/c1-4-8-25(14-17-39)34-31-30-29(35-32(33)36-31)26-10-5-6-11-27(26)38(30)21-24-19-22(12-13-28(24)41-3)23-9-7-15-37(20-23)16-18-40-2/h5-6,9-13,19,25,39H,4,7-8,14-18,20-21H2,1-3H3,(H3,33,34,35,36)/t25-/m0/s1
InChIKeyBAHCSSQWSKMYHG-VWLOTQADSA-N
XLogP4.92
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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
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-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
CID 177265624
5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
CID 177317565
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
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCCN(CCOC)C4)ccc3OC)c12.
What is the InChIKey of (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?
The InChIKey is BAHCSSQWSKMYHG-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-4-8-25(14-17-39)34-31-30-29(35-32(33)36-31)26-10-5-6-11-27(26)38(30)21-24-19-22(12-13-28(24)41-3)23-9-7-15-37(20-23)16-18-40-2/h5-6,9-13,19,25,39H,4,7-8,14-18,20-21H2,1-3H3,(H3,33,34,35,36)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.73 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177265571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).