N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine

C68H76N24O2 — CID 157333949

IUPACN',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine
SMILESCN(C)CCNc1ncnc2[nH]c3ccccc3c12.NCCCNc1ncnc2[nH]c3ccccc3c12.NCCNc1ncnc2[nH]c3ccccc3c12.NC[C@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1.c1ccc2c(c1)[nH]c1ncnc(N3CCOCC3)c12
InChIInChI=1S/C15H17N5O.C14H17N5.C14H14N4O.C13H15N5.C12H13N5/c16-7-10-8-20(5-6-21-10)15-13-11-3-1-2-4-12(11)19-14(13)17-9-18-15;1-19(2)8-7-15-13-12-10-5-3-4-6-11(10)18-14(12)17-9-16-13;1-2-4-11-10(3-1)12-13(17-11)15-9-16-14(12)18-5-7-19-8-6-18;14-6-3-7-15-12-11-9-4-1-2-5-10(9)18-13(11)17-8-16-12;13-5-6-14-11-10-8-3-1-2-4-9(8)17-12(10)16-7-15-11/h1-4,9-10H,5-8,16H2,(H,17,18,19);3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18);1-4,9H,5-8H2,(H,15,16,17);1-2,4-5,8H,3,6-7,14H2,(H2,15,16,17,18);1-4,7H,5-6,13H2,(H2,14,15,16,17)/t10-;;;;/m0..../s1
InChIKeyBFPOLJICEJRDHR-CZEDPBFNSA-N
MW1261.52 g/mol
LogP8.66
Rot. Bonds14

About N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine

N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine (PubChem CID 157333949) has the molecular formula C68H76N24O2 and a molecular weight of 1261.52 g/mol. Its IUPAC name is N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine
PubChem CID157333949
Molecular FormulaC68H76N24O2
Molecular Weight1261.52 g/mol
Exact Mass1260.66
IUPAC NameN',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine
SMILESCN(C)CCNc1ncnc2[nH]c3ccccc3c12.NCCCNc1ncnc2[nH]c3ccccc3c12.NCCNc1ncnc2[nH]c3ccccc3c12.NC[C@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1.c1ccc2c(c1)[nH]c1ncnc(N3CCOCC3)c12
InChIInChI=1S/C15H17N5O.C14H17N5.C14H14N4O.C13H15N5.C12H13N5/c16-7-10-8-20(5-6-21-10)15-13-11-3-1-2-4-12(11)19-14(13)17-9-18-15;1-19(2)8-7-15-13-12-10-5-3-4-6-11(10)18-14(12)17-9-16-13;1-2-4-11-10(3-1)12-13(17-11)15-9-16-14(12)18-5-7-19-8-6-18;14-6-3-7-15-12-11-9-4-1-2-5-10(9)18-13(11)17-8-16-12;13-5-6-14-11-10-8-3-1-2-4-9(8)17-12(10)16-7-15-11/h1-4,9-10H,5-8,16H2,(H,17,18,19);3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18);1-4,9H,5-8H2,(H,15,16,17);1-2,4-5,8H,3,6-7,14H2,(H2,15,16,17,18);1-4,7H,5-6,13H2,(H2,14,15,16,17)/t10-;;;;/m0..../s1
InChIKeyBFPOLJICEJRDHR-CZEDPBFNSA-N
XLogP8.66
TPSA350.18 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.52
LogP ≤ 58.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine with MolForge

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Related Compounds

4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
CID 118710799
4-[4-[4-[4-[3,6-bis(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-9-yl]butyl]-1-methylpiperazin-1-ium-1-yl]butyl]morpholine bromide
CID 145973753
4-[4-[4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118414232
9H-Pyrimido(4,5-b)indole, 9-(2-(4-morpholinyl)ethyl)-2,4-di-1-pyrrolidinyl-, hydrochloride, hydrate (2:2:1)
CID 129649853
N-[(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)methyl]-N'-[[2-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-3-ylethane-1,2-diamine
CID 87545294
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
4-[3-fluoro-5-[2-[2-methyl-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 123836500
2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[4-(1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(dimethylamino)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157080772
2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157469476
6,6-dimethyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;4-[2-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl]morpholine;4-[2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-purino[9,8-a]pyrrol-4-yl]morpholine;4-[2-(2-methylpyrimidin-5-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl]morpholine;2-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine
CID 157587753

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine (CID 157333949) is N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine is CN(C)CCNc1ncnc2[nH]c3ccccc3c12.NCCCNc1ncnc2[nH]c3ccccc3c12.NCCNc1ncnc2[nH]c3ccccc3c12.NC[C@H]1CN(c2ncnc3[nH]c4ccccc4c23)CCO1.c1ccc2c(c1)[nH]c1ncnc(N3CCOCC3)c12.
What is the InChIKey of N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?
The InChIKey is BFPOLJICEJRDHR-CZEDPBFNSA-N. The full InChI is InChI=1S/C15H17N5O.C14H17N5.C14H14N4O.C13H15N5.C12H13N5/c16-7-10-8-20(5-6-21-10)15-13-11-3-1-2-4-12(11)19-14(13)17-9-18-15;1-19(2)8-7-15-13-12-10-5-3-4-6-11(10)18-14(12)17-9-16-13;1-2-4-11-10(3-1)12-13(17-11)15-9-16-14(12)18-5-7-19-8-6-18;14-6-3-7-15-12-11-9-4-1-2-5-10(9)18-13(11)17-8-16-12;13-5-6-14-11-10-8-3-1-2-4-9(8)17-12(10)16-7-15-11/h1-4,9-10H,5-8,16H2,(H,17,18,19);3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18);1-4,9H,5-8H2,(H,15,16,17);1-2,4-5,8H,3,6-7,14H2,(H2,15,16,17,18);1-4,7H,5-6,13H2,(H2,14,15,16,17)/t10-;;;;/m0..../s1.
What are the key properties of N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine has a molecular weight of 1261.52 g/mol, XLogP of 8.66, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;4-(9H-pyrimido[4,5-b]indol-4-yl)morpholine;[(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;N'-(9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine is sourced from PubChem (CID 157333949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).