2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol

C29H34N12O2 — CID 169409032

IUPAC2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCc1ccc(C2CC(c3ccc(Nc4nc(NCCO)nc(N5CCOCC5)n4)cc3)=Nc3c(N)nc(N)nc3N2)cc1
InChIInChI=1S/C29H34N12O2/c1-17-2-4-18(5-3-17)22-16-21(34-23-24(30)36-26(31)37-25(23)35-22)19-6-8-20(9-7-19)33-28-38-27(32-10-13-42)39-29(40-28)41-11-14-43-15-12-41/h2-9,22,42H,10-16H2,1H3,(H5,30,31,35,36,37)(H2,32,33,38,39,40)
InChIKeySDYUJKODEPCSMK-UHFFFAOYSA-N
MW582.67 g/mol
LogP2.80
Rot. Bonds8

About 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 169409032) has the molecular formula C29H34N12O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID169409032
Molecular FormulaC29H34N12O2
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Name2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCc1ccc(C2CC(c3ccc(Nc4nc(NCCO)nc(N5CCOCC5)n4)cc3)=Nc3c(N)nc(N)nc3N2)cc1
InChIInChI=1S/C29H34N12O2/c1-17-2-4-18(5-3-17)22-16-21(34-23-24(30)36-26(31)37-25(23)35-22)19-6-8-20(9-7-19)33-28-38-27(32-10-13-42)39-29(40-28)41-11-14-43-15-12-41/h2-9,22,42H,10-16H2,1H3,(H5,30,31,35,36,37)(H2,32,33,38,39,40)
InChIKeySDYUJKODEPCSMK-UHFFFAOYSA-N
XLogP2.80
TPSA197.64 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol (CID 169409032) is 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol is Cc1ccc(C2CC(c3ccc(Nc4nc(NCCO)nc(N5CCOCC5)n4)cc3)=Nc3c(N)nc(N)nc3N2)cc1.
What is the InChIKey of 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is SDYUJKODEPCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N12O2/c1-17-2-4-18(5-3-17)22-16-21(34-23-24(30)36-26(31)37-25(23)35-22)19-6-8-20(9-7-19)33-28-38-27(32-10-13-42)39-29(40-28)41-11-14-43-15-12-41/h2-9,22,42H,10-16H2,1H3,(H5,30,31,35,36,37)(H2,32,33,38,39,40).
What are the key properties of 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 582.67 g/mol, XLogP of 2.80, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2,4-diamino-8-(4-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 169409032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).