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

C22H25F2N5O2 — CID 171362571

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H25F2N5O2/c1-13-16(5-4-6-17(13)21(23)24)14(2)25-22-18-12-29(28-7-9-31-10-8-28)20(30)11-19(18)26-15(3)27-22/h4-6,11-12,14,21H,7-10H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyJSKHRJOOVVBCAS-CQSZACIVSA-N
MW429.47 g/mol
LogP3.49
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 171362571) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID171362571
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(N3CCOCC3)c(=O)cc2n1
InChIInChI=1S/C22H25F2N5O2/c1-13-16(5-4-6-17(13)21(23)24)14(2)25-22-18-12-29(28-7-9-31-10-8-28)20(30)11-19(18)26-15(3)27-22/h4-6,11-12,14,21H,7-10H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyJSKHRJOOVVBCAS-CQSZACIVSA-N
XLogP3.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 171362571) is 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(N3CCOCC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is JSKHRJOOVVBCAS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-13-16(5-4-6-17(13)21(23)24)14(2)25-22-18-12-29(28-7-9-31-10-8-28)20(30)11-19(18)26-15(3)27-22/h4-6,11-12,14,21H,7-10H2,1-3H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 429.47 g/mol, XLogP of 3.49, 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-methylphenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 171362571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).