2-[[4-[4-(2,4-diamino-8-phenyl-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

C28H32N12O2 — CID 169409022

IUPAC2-[[4-[4-(2,4-diamino-8-phenyl-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(c1ccccc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2
InChIInChI=1S/C28H32N12O2/c29-23-22-24(36-25(30)35-23)34-21(17-4-2-1-3-5-17)16-20(33-22)18-6-8-19(9-7-18)32-27-37-26(31-10-13-41)38-28(39-27)40-11-14-42-15-12-40/h1-9,21,41H,10-16H2,(H5,29,30,34,35,36)(H2,31,32,37,38,39)
InChIKeyDOTQXRTUPNMYAV-UHFFFAOYSA-N
MW568.65 g/mol
LogP2.49
Rot. Bonds8

About 2-[[4-[4-(2,4-diamino-8-phenyl-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-phenyl-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 169409022) has the molecular formula C28H32N12O2 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[[4-[4-(2,4-diamino-8-phenyl-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-phenyl-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 CID169409022
Molecular FormulaC28H32N12O2
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Name2-[[4-[4-(2,4-diamino-8-phenyl-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(c1ccccc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2
InChIInChI=1S/C28H32N12O2/c29-23-22-24(36-25(30)35-23)34-21(17-4-2-1-3-5-17)16-20(33-22)18-6-8-19(9-7-18)32-27-37-26(31-10-13-41)38-28(39-27)40-11-14-42-15-12-40/h1-9,21,41H,10-16H2,(H5,29,30,34,35,36)(H2,31,32,37,38,39)
InChIKeyDOTQXRTUPNMYAV-UHFFFAOYSA-N
XLogP2.49
TPSA197.64 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[4-(2,4-diamino-8-phenyl-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-phenyl-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-phenyl-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 169409022) is 2-[[4-[4-(2,4-diamino-8-phenyl-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-phenyl-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-phenyl-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(c1ccccc1)CC(c1ccc(Nc3nc(NCCO)nc(N4CCOCC4)n3)cc1)=N2.
What is the InChIKey of 2-[[4-[4-(2,4-diamino-8-phenyl-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 DOTQXRTUPNMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N12O2/c29-23-22-24(36-25(30)35-23)34-21(17-4-2-1-3-5-17)16-20(33-22)18-6-8-19(9-7-18)32-27-37-26(31-10-13-41)38-28(39-27)40-11-14-42-15-12-40/h1-9,21,41H,10-16H2,(H5,29,30,34,35,36)(H2,31,32,37,38,39).
What are the key properties of 2-[[4-[4-(2,4-diamino-8-phenyl-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-phenyl-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 568.65 g/mol, XLogP of 2.49, 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-phenyl-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 169409022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).