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

C21H22F3N5O3 — CID 167432608

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCOc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H22F3N5O3/c1-12(13-4-3-5-14(18(13)22)19(23)24)25-20-15-11-29(28-6-8-32-9-7-28)17(30)10-16(15)26-21(27-20)31-2/h3-5,10-12,19H,6-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQRTRHGJUWKFDOS-GFCCVEGCSA-N
MW449.43 g/mol
LogP3.02
Rot. Bonds6

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 167432608) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID167432608
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCOc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C21H22F3N5O3/c1-12(13-4-3-5-14(18(13)22)19(23)24)25-20-15-11-29(28-6-8-32-9-7-28)17(30)10-16(15)26-21(27-20)31-2/h3-5,10-12,19H,6-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKeyQRTRHGJUWKFDOS-GFCCVEGCSA-N
XLogP3.02
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 164555136
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751272
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one
CID 164555202
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
CID 175557939
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 164555148
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 167432608) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-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]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is COc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QRTRHGJUWKFDOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12(13-4-3-5-14(18(13)22)19(23)24)25-20-15-11-29(28-6-8-32-9-7-28)17(30)10-16(15)26-21(27-20)31-2/h3-5,10-12,19H,6-9H2,1-2H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 449.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methoxy-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167432608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).