2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H35F2N7O3 — CID 155630059

IUPAC2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)C(=C)F
InChIInChI=1S/C35H35F2N7O3/c1-21-7-4-8-23-9-5-10-27(29(21)23)31-30(37)32-28(17-39-31)33(43-12-13-44(34(45)22(2)36)25(18-43)16-38-3)41-35(40-32)46-14-6-11-42-19-26-15-24(42)20-47-26/h4-5,7-10,17,24-26H,2,6,11-16,18-20H2,1H3/t24-,25-,26-/m0/s1
InChIKeyNJWUGYXIWKYSMY-GSDHBNRESA-N
MW639.71 g/mol
LogP4.95
Rot. Bonds9

About 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155630059) has the molecular formula C35H35F2N7O3 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID155630059
Molecular FormulaC35H35F2N7O3
Molecular Weight639.71 g/mol
Exact Mass639.28
IUPAC Name2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)C(=C)F
InChIInChI=1S/C35H35F2N7O3/c1-21-7-4-8-23-9-5-10-27(29(21)23)31-30(37)32-28(17-39-31)33(43-12-13-44(34(45)22(2)36)25(18-43)16-38-3)41-35(40-32)46-14-6-11-42-19-26-15-24(42)20-47-26/h4-5,7-10,17,24-26H,2,6,11-16,18-20H2,1H3/t24-,25-,26-/m0/s1
InChIKeyNJWUGYXIWKYSMY-GSDHBNRESA-N
XLogP4.95
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325818
US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US20230279025, Example 465
CID 168679341
US20230279025, Example 117
CID 156124689
US11453683, Example 206
CID 156124713
US11453683, Example 19
CID 156124777
US11453683, Example 21
CID 156124780
US11453683, Example 20
CID 156124789
US11453683, Example 321
CID 156124867
US11453683, Example 133
CID 156124890
US11453683, Example 192
CID 156124928

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155630059) is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cccc5cccc(C)c45)ncc23)CCN1C(=O)C(=C)F.
What is the InChIKey of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NJWUGYXIWKYSMY-GSDHBNRESA-N. The full InChI is InChI=1S/C35H35F2N7O3/c1-21-7-4-8-23-9-5-10-27(29(21)23)31-30(37)32-28(17-39-31)33(43-12-13-44(34(45)22(2)36)25(18-43)16-38-3)41-35(40-32)46-14-6-11-42-19-26-15-24(42)20-47-26/h4-5,7-10,17,24-26H,2,6,11-16,18-20H2,1H3/t24-,25-,26-/m0/s1.
What are the key properties of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 639.71 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155630059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).