1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one

C35H41F4N9O3 — CID 170704187

IUPAC1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one
SMILESCc1cc(N)nc(-c2ncc3c(N(C)C4CCN(C(=O)C#CCN5CCOCC5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C35H41F4N9O3/c1-22-18-25(40)42-30(27(22)35(37,38)39)31-28(36)29-24(19-41-31)32(44-33(43-29)51-21-34-8-4-11-48(34)12-5-9-34)45(2)23-7-13-47(20-23)26(49)6-3-10-46-14-16-50-17-15-46/h18-19,23H,4-5,7-17,20-21H2,1-2H3,(H2,40,42)
InChIKeyGWSWFZNTDIGWIK-UHFFFAOYSA-N
MW711.76 g/mol
LogP3.52
Rot. Bonds7

About 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one

1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one (PubChem CID 170704187) has the molecular formula C35H41F4N9O3 and a molecular weight of 711.76 g/mol. Its IUPAC name is 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one
PubChem CID170704187
Molecular FormulaC35H41F4N9O3
Molecular Weight711.76 g/mol
Exact Mass711.33
IUPAC Name1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one
SMILESCc1cc(N)nc(-c2ncc3c(N(C)C4CCN(C(=O)C#CCN5CCOCC5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C35H41F4N9O3/c1-22-18-25(40)42-30(27(22)35(37,38)39)31-28(36)29-24(19-41-31)32(44-33(43-29)51-21-34-8-4-11-48(34)12-5-9-34)45(2)23-7-13-47(20-23)26(49)6-3-10-46-14-16-50-17-15-46/h18-19,23H,4-5,7-17,20-21H2,1-2H3,(H2,40,42)
InChIKeyGWSWFZNTDIGWIK-UHFFFAOYSA-N
XLogP3.52
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one with MolForge

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Related Compounds

US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US20230279025, Example 465
CID 168679341
US11453683, Example 204
CID 156124715
US11453683, Example 285
CID 156124719
US11453683, Example 287
CID 156124720
US11453683, Example 288
CID 156124721
US11453683, Example 289
CID 156124723
US11453683, Example 286
CID 156124726
US11453683, Example 309
CID 156124733
US11453683, Example 407
CID 156124759
US11453683, Example 417
CID 156124769

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one?
The IUPAC name of 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one (CID 170704187) is 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one.
What is the SMILES notation for 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one?
The canonical SMILES for 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one is Cc1cc(N)nc(-c2ncc3c(N(C)C4CCN(C(=O)C#CCN5CCOCC5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one?
The InChIKey is GWSWFZNTDIGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N9O3/c1-22-18-25(40)42-30(27(22)35(37,38)39)31-28(36)29-24(19-41-31)32(44-33(43-29)51-21-34-8-4-11-48(34)12-5-9-34)45(2)23-7-13-47(20-23)26(49)6-3-10-46-14-16-50-17-15-46/h18-19,23H,4-5,7-17,20-21H2,1-2H3,(H2,40,42).
What are the key properties of 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one?
1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one has a molecular weight of 711.76 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-yn-1-one is sourced from PubChem (CID 170704187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).