2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane

C32H48F5N7O — CID 177041866

IUPAC2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane
SMILESCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(NC(CO)CCC)nc(NCCNCCC(C)C)c12
InChIInChI=1S/C30H42F5N7O.C2H6/c1-6-8-18(15-43)39-29-41-27-22(28(42-29)38-13-12-37-11-10-16(3)4)21(9-7-2)40-26(25(27)32)19-14-20(36)24(31)17(5)23(19)30(33,34)35;1-2/h14,16,18,37,43H,6-13,15,36H2,1-5H3,(H2,38,39,41,42);1-2H3
InChIKeyCWQMPWOEQDRPLJ-UHFFFAOYSA-N
MW641.77 g/mol
LogP7.48
Rot. Bonds15

About 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane

2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane (PubChem CID 177041866) has the molecular formula C32H48F5N7O and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane.

Molecular Properties

Compound Name2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane
PubChem CID177041866
Molecular FormulaC32H48F5N7O
Molecular Weight641.77 g/mol
Exact Mass641.38
IUPAC Name2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane
SMILESCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(NC(CO)CCC)nc(NCCNCCC(C)C)c12
InChIInChI=1S/C30H42F5N7O.C2H6/c1-6-8-18(15-43)39-29-41-27-22(28(42-29)38-13-12-37-11-10-16(3)4)21(9-7-2)40-26(25(27)32)19-14-20(36)24(31)17(5)23(19)30(33,34)35;1-2/h14,16,18,37,43H,6-13,15,36H2,1-5H3,(H2,38,39,41,42);1-2H3
InChIKeyCWQMPWOEQDRPLJ-UHFFFAOYSA-N
XLogP7.48
TPSA121.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane?
The IUPAC name of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane (CID 177041866) is 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane.
What is the SMILES notation for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane?
The canonical SMILES for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane is CC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(NC(CO)CCC)nc(NCCNCCC(C)C)c12.
What is the InChIKey of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane?
The InChIKey is CWQMPWOEQDRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F5N7O.C2H6/c1-6-8-18(15-43)39-29-41-27-22(28(42-29)38-13-12-37-11-10-16(3)4)21(9-7-2)40-26(25(27)32)19-14-20(36)24(31)17(5)23(19)30(33,34)35;1-2/h14,16,18,37,43H,6-13,15,36H2,1-5H3,(H2,38,39,41,42);1-2H3.
What are the key properties of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane?
2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane has a molecular weight of 641.77 g/mol, XLogP of 7.48, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane is sourced from PubChem (CID 177041866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).