2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine

C35H43ClFN5Si — CID 169305516

IUPAC2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine
SMILESCC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(Cl)nc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C35H43ClFN5Si/c1-22(2)43(23(3)4,24(5)6)19-16-26-13-9-12-25-14-10-15-27(29(25)26)31-30(37)32-28(20-38-31)33(41-34(36)40-32)39-21-35(42(7)8)17-11-18-35/h9-10,12-15,20,22-24H,11,17-18,21H2,1-8H3,(H,39,40,41)
InChIKeyRKMZMPWIBYZTCU-UHFFFAOYSA-N
MW616.30 g/mol
LogP9.10
Rot. Bonds8

About 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine

2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169305516) has the molecular formula C35H43ClFN5Si and a molecular weight of 616.30 g/mol. Its IUPAC name is 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID169305516
Molecular FormulaC35H43ClFN5Si
Molecular Weight616.30 g/mol
Exact Mass615.30
IUPAC Name2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine
SMILESCC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(Cl)nc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C35H43ClFN5Si/c1-22(2)43(23(3)4,24(5)6)19-16-26-13-9-12-25-14-10-15-27(29(25)26)31-30(37)32-28(20-38-31)33(41-34(36)40-32)39-21-35(42(7)8)17-11-18-35/h9-10,12-15,20,22-24H,11,17-18,21H2,1-8H3,(H,39,40,41)
InChIKeyRKMZMPWIBYZTCU-UHFFFAOYSA-N
XLogP9.10
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.30
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine (CID 169305516) is 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine is CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(Cl)nc4c3F)c12)(C(C)C)C(C)C.
What is the InChIKey of 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is RKMZMPWIBYZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClFN5Si/c1-22(2)43(23(3)4,24(5)6)19-16-26-13-9-12-25-14-10-15-27(29(25)26)31-30(37)32-28(20-38-31)33(41-34(36)40-32)39-21-35(42(7)8)17-11-18-35/h9-10,12-15,20,22-24H,11,17-18,21H2,1-8H3,(H,39,40,41).
What are the key properties of 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?
2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 616.30 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169305516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).