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

C46H58N6O3Si — CID 177265506

IUPACcis-(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
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCC[C@H]4O)ccc3OC)c12
InChIInChI=1S/C46H58N6O3Si/c1-6-16-34(27-28-55-56(46(2,3)4,35-17-9-7-10-18-35)36-19-11-8-12-20-36)49-44-43-42(50-45(47)51-44)37-21-13-14-23-39(37)52(43)31-33-29-32(25-26-41(33)54-5)30-48-38-22-15-24-40(38)53/h7-14,17-21,23,25-26,29,34,38,40,48,53H,6,15-16,22,24,27-28,30-31H2,1-5H3,(H3,47,49,50,51)/t34-,38-,40+/m0/s1
InChIKeyDSQSBUUSUBKBHD-HLKAISJMSA-N
MW771.10 g/mol
LogP7.77
Rot. Bonds16

About 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

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 (PubChem CID 177265506) has the molecular formula C46H58N6O3Si and a molecular weight of 771.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID177265506
Molecular FormulaC46H58N6O3Si
Molecular Weight771.10 g/mol
Exact Mass770.43
IUPAC Namecis-(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
SMILESCCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCC[C@H]4O)ccc3OC)c12
InChIInChI=1S/C46H58N6O3Si/c1-6-16-34(27-28-55-56(46(2,3)4,35-17-9-7-10-18-35)36-19-11-8-12-20-36)49-44-43-42(50-45(47)51-44)37-21-13-14-23-39(37)52(43)31-33-29-32(25-26-41(33)54-5)30-48-38-22-15-24-40(38)53/h7-14,17-21,23,25-26,29,34,38,40,48,53H,6,15-16,22,24,27-28,30-31H2,1-5H3,(H3,47,49,50,51)/t34-,38-,40+/m0/s1
InChIKeyDSQSBUUSUBKBHD-HLKAISJMSA-N
XLogP7.77
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.10
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
(3S)-3-[(2-amino-5-benzylpyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol
CID 177265624
(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
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]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
4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol
CID 177317320
(3R,4S)-4-[[3-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
CID 175878012
4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane
CID 177317662
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
CID 177317565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCC[C@H]4O)ccc3OC)c12.
What is the InChIKey of 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?
The InChIKey is DSQSBUUSUBKBHD-HLKAISJMSA-N. The full InChI is InChI=1S/C46H58N6O3Si/c1-6-16-34(27-28-55-56(46(2,3)4,35-17-9-7-10-18-35)36-19-11-8-12-20-36)49-44-43-42(50-45(47)51-44)37-21-13-14-23-39(37)52(43)31-33-29-32(25-26-41(33)54-5)30-48-38-22-15-24-40(38)53/h7-14,17-21,23,25-26,29,34,38,40,48,53H,6,15-16,22,24,27-28,30-31H2,1-5H3,(H3,47,49,50,51)/t34-,38-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 771.10 g/mol, XLogP of 7.77, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177265506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).