2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane

C43H70F3N7O2 — CID 143323470

IUPAC2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane
SMILESCC.CC.CC(C)(C)C.CCC.CCN(Cc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)C2)C(C)C(=O)O
InChIInChI=1S/C31H38F3N7O2.C5H12.C3H8.2C2H6/c1-6-40(19(2)29(42)43)18-26-37-24-17-41(28-23(31(32,33)34)8-7-13-35-28)14-11-21(24)27(38-26)36-20-9-10-22-25(16-20)39(5)15-12-30(22,3)4;1-5(2,3)4;1-3-2;2*1-2/h7-10,13,16,19H,6,11-12,14-15,17-18H2,1-5H3,(H,42,43)(H,36,37,38);1-4H3;3H2,1-2H3;2*1-2H3
InChIKeyCGGBNOFMGXMAGN-UHFFFAOYSA-N
MW774.07 g/mol
LogP11.13
Rot. Bonds8

About 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane

2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane (PubChem CID 143323470) has the molecular formula C43H70F3N7O2 and a molecular weight of 774.07 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane
PubChem CID143323470
Molecular FormulaC43H70F3N7O2
Molecular Weight774.07 g/mol
Exact Mass773.55
IUPAC Name2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane
SMILESCC.CC.CC(C)(C)C.CCC.CCN(Cc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)C2)C(C)C(=O)O
InChIInChI=1S/C31H38F3N7O2.C5H12.C3H8.2C2H6/c1-6-40(19(2)29(42)43)18-26-37-24-17-41(28-23(31(32,33)34)8-7-13-35-28)14-11-21(24)27(38-26)36-20-9-10-22-25(16-20)39(5)15-12-30(22,3)4;1-5(2,3)4;1-3-2;2*1-2/h7-10,13,16,19H,6,11-12,14-15,17-18H2,1-5H3,(H,42,43)(H,36,37,38);1-4H3;3H2,1-2H3;2*1-2H3
InChIKeyCGGBNOFMGXMAGN-UHFFFAOYSA-N
XLogP11.13
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.07
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-2-methyl-7-(3-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 11554008
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11750695
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463413
N-(4-tert-butylphenyl)-2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 52941372
2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24784433
2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24784434
N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972670
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463403
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463625
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 139463752
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 139463767
(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463788

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane?
The IUPAC name of 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane (CID 143323470) is 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane.
What is the SMILES notation for 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane?
The canonical SMILES for 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane is CC.CC.CC(C)(C)C.CCC.CCN(Cc1nc2c(c(Nc3ccc4c(c3)N(C)CCC4(C)C)n1)CCN(c1ncccc1C(F)(F)F)C2)C(C)C(=O)O.
What is the InChIKey of 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane?
The InChIKey is CGGBNOFMGXMAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O2.C5H12.C3H8.2C2H6/c1-6-40(19(2)29(42)43)18-26-37-24-17-41(28-23(31(32,33)34)8-7-13-35-28)14-11-21(24)27(38-26)36-20-9-10-22-25(16-20)39(5)15-12-30(22,3)4;1-5(2,3)4;1-3-2;2*1-2/h7-10,13,16,19H,6,11-12,14-15,17-18H2,1-5H3,(H,42,43)(H,36,37,38);1-4H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane?
2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane has a molecular weight of 774.07 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;2-[ethyl-[[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]methyl]amino]propanoic acid;propane is sourced from PubChem (CID 143323470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).