methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate

C28H27F3N6O4 — CID 164555168

IUPACmethyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(=O)n(N3CCOCC3)cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc23)cn1
InChIInChI=1S/C28H27F3N6O4/c1-15(18-5-4-6-19(23(18)29)25(30)31)33-26-20-14-37(36-9-11-41-12-10-36)27(38)22(24(20)34-16(2)35-26)17-7-8-21(32-13-17)28(39)40-3/h4-8,13-15,25H,9-12H2,1-3H3,(H,33,34,35)/t15-/m1/s1
InChIKeyCCGMBIDLRUYRHS-OAHLLOKOSA-N
MW568.56 g/mol
LogP4.17
Rot. Bonds7

About methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate

methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate (PubChem CID 164555168) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate
PubChem CID164555168
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Namemethyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(=O)n(N3CCOCC3)cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc23)cn1
InChIInChI=1S/C28H27F3N6O4/c1-15(18-5-4-6-19(23(18)29)25(30)31)33-26-20-14-37(36-9-11-41-12-10-36)27(38)22(24(20)34-16(2)35-26)17-7-8-21(32-13-17)28(39)40-3/h4-8,13-15,25H,9-12H2,1-3H3,(H,33,34,35)/t15-/m1/s1
InChIKeyCCGMBIDLRUYRHS-OAHLLOKOSA-N
XLogP4.17
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate (CID 164555168) is methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2c(=O)n(N3CCOCC3)cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc23)cn1.
What is the InChIKey of methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate?
The InChIKey is CCGMBIDLRUYRHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-15(18-5-4-6-19(23(18)29)25(30)31)33-26-20-14-37(36-9-11-41-12-10-36)27(38)22(24(20)34-16(2)35-26)17-7-8-21(32-13-17)28(39)40-3/h4-8,13-15,25H,9-12H2,1-3H3,(H,33,34,35)/t15-/m1/s1.
What are the key properties of methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate?
methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate has a molecular weight of 568.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 164555168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).