2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

C28H35F3N4O8 — CID 171670915

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESCC(C)c1nc2c(c(N3CCOCC3)n1)CCN(Cc1cccc(C(F)(F)F)c1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27F3N4O.C6H8O7/c1-15(2)20-26-19-14-28(13-16-4-3-5-17(12-16)22(23,24)25)7-6-18(19)21(27-20)29-8-10-30-11-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,15H,6-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQLZTUDYCAMVMFN-UHFFFAOYSA-N
MW612.60 g/mol
LogP2.77
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine (PubChem CID 171670915) has the molecular formula C28H35F3N4O8 and a molecular weight of 612.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
PubChem CID171670915
Molecular FormulaC28H35F3N4O8
Molecular Weight612.60 g/mol
Exact Mass612.24
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
SMILESCC(C)c1nc2c(c(N3CCOCC3)n1)CCN(Cc1cccc(C(F)(F)F)c1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27F3N4O.C6H8O7/c1-15(2)20-26-19-14-28(13-16-4-3-5-17(12-16)22(23,24)25)7-6-18(19)21(27-20)29-8-10-30-11-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,15H,6-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQLZTUDYCAMVMFN-UHFFFAOYSA-N
XLogP2.77
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.60
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine (CID 171670915) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine is CC(C)c1nc2c(c(N3CCOCC3)n1)CCN(Cc1cccc(C(F)(F)F)c1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is QLZTUDYCAMVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O.C6H8O7/c1-15(2)20-26-19-14-28(13-16-4-3-5-17(12-16)22(23,24)25)7-6-18(19)21(27-20)29-8-10-30-11-9-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,12,15H,6-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 612.60 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 171670915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).