2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid

C28H32F3N7O2 — CID 11226696

IUPAC2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(CNCC(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)cc21
InChIInChI=1S/C28H32F3N7O2/c1-27(2)9-12-37(3)22-13-17(6-7-19(22)27)34-25-18-8-11-38(26-20(28(29,30)31)5-4-10-33-26)16-21(18)35-23(36-25)14-32-15-24(39)40/h4-7,10,13,32H,8-9,11-12,14-16H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyLIXYQLGVWBHNJL-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.49
Rot. Bonds7

About 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid

2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid (PubChem CID 11226696) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid
PubChem CID11226696
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(CNCC(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)cc21
InChIInChI=1S/C28H32F3N7O2/c1-27(2)9-12-37(3)22-13-17(6-7-19(22)27)34-25-18-8-11-38(26-20(28(29,30)31)5-4-10-33-26)16-21(18)35-23(36-25)14-32-15-24(39)40/h4-7,10,13,32H,8-9,11-12,14-16H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyLIXYQLGVWBHNJL-UHFFFAOYSA-N
XLogP4.49
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid (CID 11226696) is 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid is CN1CCC(C)(C)c2ccc(Nc3nc(CNCC(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)cc21.
What is the InChIKey of 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid?
The InChIKey is LIXYQLGVWBHNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-27(2)9-12-37(3)22-13-17(6-7-19(22)27)34-25-18-8-11-38(26-20(28(29,30)31)5-4-10-33-26)16-21(18)35-23(36-25)14-32-15-24(39)40/h4-7,10,13,32H,8-9,11-12,14-16H2,1-3H3,(H,39,40)(H,34,35,36).
What are the key properties of 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid?
2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid has a molecular weight of 555.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methylamino]acetic acid is sourced from PubChem (CID 11226696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).