1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C40H47N9O2 — CID 170008119

IUPAC1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCNCc1ccc(-c2ncnc3[nH]c4cc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)c(C)cc4c23)cc1C
InChIInChI=1S/C40H47N9O2/c1-26-20-29(4-5-30(26)23-41-3)38-37-33-21-27(2)35(22-34(33)44-39(37)43-25-42-38)48-18-16-46(17-19-48)24-28-10-13-47(14-11-28)31-6-8-32(9-7-31)49-15-12-36(50)45-40(49)51/h4-9,20-22,25,28,41H,10-19,23-24H2,1-3H3,(H,42,43,44)(H,45,50,51)
InChIKeyRNVWWRWOBPOJMT-UHFFFAOYSA-N
MW685.88 g/mol
LogP5.60
Rot. Bonds8

About 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 170008119) has the molecular formula C40H47N9O2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID170008119
Molecular FormulaC40H47N9O2
Molecular Weight685.88 g/mol
Exact Mass685.39
IUPAC Name1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCNCc1ccc(-c2ncnc3[nH]c4cc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)c(C)cc4c23)cc1C
InChIInChI=1S/C40H47N9O2/c1-26-20-29(4-5-30(26)23-41-3)38-37-33-21-27(2)35(22-34(33)44-39(37)43-25-42-38)48-18-16-46(17-19-48)24-28-10-13-47(14-11-28)31-6-8-32(9-7-31)49-15-12-36(50)45-40(49)51/h4-9,20-22,25,28,41H,10-19,23-24H2,1-3H3,(H,42,43,44)(H,45,50,51)
InChIKeyRNVWWRWOBPOJMT-UHFFFAOYSA-N
XLogP5.60
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 170007653
5-tert-butyl-N-[[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166821162
N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
CID 166522087
3-tert-butyl-N-[[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 163758667
N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide
CID 166521969
1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177364685
N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
CID 168770957
3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166522010
3-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521964
3-tert-butyl-N-[[4-[5-[6-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 166069805
3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166821115
1-[4-[4-[[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177197616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 170008119) is 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is CNCc1ccc(-c2ncnc3[nH]c4cc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)c(C)cc4c23)cc1C.
What is the InChIKey of 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is RNVWWRWOBPOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O2/c1-26-20-29(4-5-30(26)23-41-3)38-37-33-21-27(2)35(22-34(33)44-39(37)43-25-42-38)48-18-16-46(17-19-48)24-28-10-13-47(14-11-28)31-6-8-32(9-7-31)49-15-12-36(50)45-40(49)51/h4-9,20-22,25,28,41H,10-19,23-24H2,1-3H3,(H,42,43,44)(H,45,50,51).
What are the key properties of 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 685.88 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[6-methyl-4-[3-methyl-4-(methylaminomethyl)phenyl]-9H-pyrimido[4,5-b]indol-7-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170008119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).