3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one

C34H36N8O3S — CID 87070244

IUPAC3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one
SMILESNc1nc(Cc2ccccc2)c(-c2ccc(CCC(=O)N3CCOCC3)cc2)c(Nc2nc3ccc(N4CCOCC4)nc3s2)n1
InChIInChI=1S/C34H36N8O3S/c35-33-36-27(22-24-4-2-1-3-5-24)30(25-9-6-23(7-10-25)8-13-29(43)42-16-20-45-21-17-42)31(39-33)40-34-37-26-11-12-28(38-32(26)46-34)41-14-18-44-19-15-41/h1-7,9-12H,8,13-22H2,(H3,35,36,37,39,40)
InChIKeyUAMQKIXKNMOXRB-UHFFFAOYSA-N
MW636.78 g/mol
LogP4.69
Rot. Bonds9

About 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one

3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 87070244) has the molecular formula C34H36N8O3S and a molecular weight of 636.78 g/mol. Its IUPAC name is 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one
PubChem CID87070244
Molecular FormulaC34H36N8O3S
Molecular Weight636.78 g/mol
Exact Mass636.26
IUPAC Name3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one
SMILESNc1nc(Cc2ccccc2)c(-c2ccc(CCC(=O)N3CCOCC3)cc2)c(Nc2nc3ccc(N4CCOCC4)nc3s2)n1
InChIInChI=1S/C34H36N8O3S/c35-33-36-27(22-24-4-2-1-3-5-24)30(25-9-6-23(7-10-25)8-13-29(43)42-16-20-45-21-17-42)31(39-33)40-34-37-26-11-12-28(38-32(26)46-34)41-14-18-44-19-15-41/h1-7,9-12H,8,13-22H2,(H3,35,36,37,39,40)
InChIKeyUAMQKIXKNMOXRB-UHFFFAOYSA-N
XLogP4.69
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one (CID 87070244) is 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one is Nc1nc(Cc2ccccc2)c(-c2ccc(CCC(=O)N3CCOCC3)cc2)c(Nc2nc3ccc(N4CCOCC4)nc3s2)n1.
What is the InChIKey of 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is UAMQKIXKNMOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O3S/c35-33-36-27(22-24-4-2-1-3-5-24)30(25-9-6-23(7-10-25)8-13-29(43)42-16-20-45-21-17-42)31(39-33)40-34-37-26-11-12-28(38-32(26)46-34)41-14-18-44-19-15-41/h1-7,9-12H,8,13-22H2,(H3,35,36,37,39,40).
What are the key properties of 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one?
3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 636.78 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-4-benzyl-6-[(5-morpholin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-5-yl]phenyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 87070244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).