2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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

C28H31ClN12O2 — CID 169409034

IUPAC2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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
SMILESNc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2
InChIInChI=1S/C28H31ClN12O2/c29-18-5-1-16(2-6-18)21-15-20(34-22-23(30)36-25(31)37-24(22)35-21)17-3-7-19(8-4-17)33-27-38-26(32-9-12-42)39-28(40-27)41-10-13-43-14-11-41/h1-8,21,42H,9-15H2,(H5,30,31,35,36,37)(H2,32,33,38,39,40)
InChIKeyKQVOGZKQGRJJJB-UHFFFAOYSA-N
MW603.09 g/mol
LogP3.14
Rot. Bonds8

About 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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-chlorophenyl)-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 169409034) has the molecular formula C28H31ClN12O2 and a molecular weight of 603.09 g/mol. Its IUPAC name is 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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-chlorophenyl)-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 CID169409034
Molecular FormulaC28H31ClN12O2
Molecular Weight603.09 g/mol
Exact Mass602.24
IUPAC Name2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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
SMILESNc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2
InChIInChI=1S/C28H31ClN12O2/c29-18-5-1-16(2-6-18)21-15-20(34-22-23(30)36-25(31)37-24(22)35-21)17-3-7-19(8-4-17)33-27-38-26(32-9-12-42)39-28(40-27)41-10-13-43-14-11-41/h1-8,21,42H,9-15H2,(H5,30,31,35,36,37)(H2,32,33,38,39,40)
InChIKeyKQVOGZKQGRJJJB-UHFFFAOYSA-N
XLogP3.14
TPSA197.64 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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-chlorophenyl)-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 169409034) is 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 Nc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2.
What is the InChIKey of 2-[[4-[4-[2,4-diamino-8-(4-chlorophenyl)-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 KQVOGZKQGRJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN12O2/c29-18-5-1-16(2-6-18)21-15-20(34-22-23(30)36-25(31)37-24(22)35-21)17-3-7-19(8-4-17)33-27-38-26(32-9-12-42)39-28(40-27)41-10-13-43-14-11-41/h1-8,21,42H,9-15H2,(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-chlorophenyl)-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-chlorophenyl)-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 603.09 g/mol, XLogP of 3.14, 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-chlorophenyl)-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 169409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).