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

C21H21F4N5O2 — CID 170692856

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-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(F)c2n1
InChIInChI=1S/C21H21F4N5O2/c1-11(13-4-3-5-14(16(13)22)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)17(23)18(15)27-12(2)28-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyQHCIOCIGDHWKBK-LLVKDONJSA-N
MW451.42 g/mol
LogP3.46
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170692856) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID170692856
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-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(F)c2n1
InChIInChI=1S/C21H21F4N5O2/c1-11(13-4-3-5-14(16(13)22)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)17(23)18(15)27-12(2)28-20/h3-5,10-11,19H,6-9H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyQHCIOCIGDHWKBK-LLVKDONJSA-N
XLogP3.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-52
CID 138750573
US10829487, Example I-87
CID 138750586
US10829487, Example I-98
CID 138750593
US10829487, Example I-82
CID 138750599
US10829487, Example I-112
CID 138750601
US10829487, Example I-110
CID 138750607

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 170692856) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-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(F)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QHCIOCIGDHWKBK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-11(13-4-3-5-14(16(13)22)19(24)25)26-20-15-10-30(29-6-8-32-9-7-29)21(31)17(23)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 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 451.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170692856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).