CID 169184240

C35H38B2F2N6O3 — CID 169184240

IUPAC—
SMILESCC.[B]C([B])(Oc1nc(N2CCNC(COC)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2
InChIInChI=1S/C33H32B2F2N6O3.C2H6/c1-3-22-25(36)7-6-19-14-21(44)15-23(26(19)22)28-27(37)29-24(16-39-28)30(42-13-10-38-20(17-42)18-45-2)41-31(40-29)46-33(34,35)32-8-4-11-43(32)12-5-9-32;1-2/h1,6-7,14-16,20,38,44H,4-5,8-13,17-18H2,2H3;1-2H3
InChIKeyJVDYZJHEZFDTLV-UHFFFAOYSA-N
MW650.35 g/mol
LogP4.26
Rot. Bonds7

About CID 169184240

CID 169184240 (PubChem CID 169184240) has the molecular formula C35H38B2F2N6O3 and a molecular weight of 650.35 g/mol.

Molecular Properties

Compound NameCID 169184240
PubChem CID169184240
Molecular FormulaC35H38B2F2N6O3
Molecular Weight650.35 g/mol
Exact Mass650.32
IUPAC Name—
SMILESCC.[B]C([B])(Oc1nc(N2CCNC(COC)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2
InChIInChI=1S/C33H32B2F2N6O3.C2H6/c1-3-22-25(36)7-6-19-14-21(44)15-23(26(19)22)28-27(37)29-24(16-39-28)30(42-13-10-38-20(17-42)18-45-2)41-31(40-29)46-33(34,35)32-8-4-11-43(32)12-5-9-32;1-2/h1,6-7,14-16,20,38,44H,4-5,8-13,17-18H2,2H3;1-2H3
InChIKeyJVDYZJHEZFDTLV-UHFFFAOYSA-N
XLogP4.26
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 169184159
CID 169184159
CID 169184909
CID 169184909
5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184118
4-[4-[3-(cyclopropyloxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 169184126
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 177212992
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 177366399
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170956660
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167567267
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169000067
4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171073282

Frequently Asked Questions

What is the IUPAC name of CID 169184240?
The IUPAC name of CID 169184240 (CID 169184240) is not available.
What is the SMILES notation for CID 169184240?
The canonical SMILES for CID 169184240 is CC.[B]C([B])(Oc1nc(N2CCNC(COC)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2.
What is the InChIKey of CID 169184240?
The InChIKey is JVDYZJHEZFDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32B2F2N6O3.C2H6/c1-3-22-25(36)7-6-19-14-21(44)15-23(26(19)22)28-27(37)29-24(16-39-28)30(42-13-10-38-20(17-42)18-45-2)41-31(40-29)46-33(34,35)32-8-4-11-43(32)12-5-9-32;1-2/h1,6-7,14-16,20,38,44H,4-5,8-13,17-18H2,2H3;1-2H3.
What are the key properties of CID 169184240?
CID 169184240 has a molecular weight of 650.35 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169184240 is sourced from PubChem (CID 169184240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).