8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

C21H21BrF3N5O2 — CID 164555129

IUPAC8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(Br)c2n1
InChIInChI=1S/C21H21BrF3N5O2/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)16(22)18(15)27-12(2)28-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyOGPSZNKDRLSCQF-LLVKDONJSA-N
MW512.33 g/mol
LogP4.08
Rot. Bonds5

About 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 164555129) has the molecular formula C21H21BrF3N5O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID164555129
Molecular FormulaC21H21BrF3N5O2
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(Br)c2n1
InChIInChI=1S/C21H21BrF3N5O2/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)16(22)18(15)27-12(2)28-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyOGPSZNKDRLSCQF-LLVKDONJSA-N
XLogP4.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Related Compounds

US10829487, Example I-72
CID 138750571
US10829487, Example I-112
CID 138750601
US10829487, Example I-18
CID 138750778
US10829487, Example I-117
CID 138750797
US10829487, Example I-34
CID 138750800
US10829487, Example I-17
CID 138750802
US10829487, Example I-129
CID 138750817
US10829487, Example I-119
CID 138750989
US10829487, Example I-85
CID 138751020
US10829487, Example I-111
CID 138751025
US10829487, Example I-113
CID 138751036
US10829487, Example I-31
CID 138751101

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 164555129) is 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(Br)c2n1.
What is the InChIKey of 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OGPSZNKDRLSCQF-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21BrF3N5O2/c1-11(13-4-3-5-14(17(13)23)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)16(22)18(15)27-12(2)28-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28)/t11-/m1/s1.
What are the key properties of 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 512.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 164555129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).