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

C26H31F3N6O3 — CID 167513950

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-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(N3CCOC[C@@H]3C)c2n1
InChIInChI=1S/C26H31F3N6O3/c1-15-14-38-12-9-34(15)23-22-20(13-35(26(23)36)33-7-10-37-11-8-33)25(32-17(3)31-22)30-16(2)18-5-4-6-19(21(18)27)24(28)29/h4-6,13,15-16,24H,7-12,14H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1
InChIKeyUHZZEDCWHDOSAL-JKSUJKDBSA-N
MW532.57 g/mol
LogP3.54
Rot. Bonds6

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 167513950) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID167513950
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-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(N3CCOC[C@@H]3C)c2n1
InChIInChI=1S/C26H31F3N6O3/c1-15-14-38-12-9-34(15)23-22-20(13-35(26(23)36)33-7-10-37-11-8-33)25(32-17(3)31-22)30-16(2)18-5-4-6-19(21(18)27)24(28)29/h4-6,13,15-16,24H,7-12,14H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1
InChIKeyUHZZEDCWHDOSAL-JKSUJKDBSA-N
XLogP3.54
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 167513950) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-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-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-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(N3CCOC[C@@H]3C)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is UHZZEDCWHDOSAL-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-15-14-38-12-9-34(15)23-22-20(13-35(26(23)36)33-7-10-37-11-8-33)25(32-17(3)31-22)30-16(2)18-5-4-6-19(21(18)27)24(28)29/h4-6,13,15-16,24H,7-12,14H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 532.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167513950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).