CID 169184159

C35H39BF2N6O5 — CID 169184159

IUPAC—
SMILESCC.[B]C(O)(O)OCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CCN1
InChIInChI=1S/C33H33BF2N6O5.C2H6/c1-2-22-25(35)6-5-19-13-21(43)14-23(26(19)22)28-27(36)29-24(15-38-28)30(41-12-9-37-20(16-41)17-47-33(34,44)45)40-31(39-29)46-18-32-7-3-10-42(32)11-4-8-32;1-2/h1,5-6,13-15,20,37,43-45H,3-4,7-12,16-18H2;1-2H3
InChIKeySYPXOXVGBPWOCC-UHFFFAOYSA-N
MW672.54 g/mol
LogP3.40
Rot. Bonds8

About CID 169184159

CID 169184159 (PubChem CID 169184159) has the molecular formula C35H39BF2N6O5 and a molecular weight of 672.54 g/mol.

Molecular Properties

Compound NameCID 169184159
PubChem CID169184159
Molecular FormulaC35H39BF2N6O5
Molecular Weight672.54 g/mol
Exact Mass672.30
IUPAC Name—
SMILESCC.[B]C(O)(O)OCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CCN1
InChIInChI=1S/C33H33BF2N6O5.C2H6/c1-2-22-25(35)6-5-19-13-21(43)14-23(26(19)22)28-27(36)29-24(15-38-28)30(41-12-9-37-20(16-41)17-47-33(34,44)45)40-31(39-29)46-18-32-7-3-10-42(32)11-4-8-32;1-2/h1,5-6,13-15,20,37,43-45H,3-4,7-12,16-18H2;1-2H3
InChIKeySYPXOXVGBPWOCC-UHFFFAOYSA-N
XLogP3.40
TPSA136.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
CID 169184240
CID 169184240
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
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
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
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
5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184850
3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol
CID 169184832
4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane
CID 169184112
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
(3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170375325

Frequently Asked Questions

What is the IUPAC name of CID 169184159?
The IUPAC name of CID 169184159 (CID 169184159) is not available.
What is the SMILES notation for CID 169184159?
The canonical SMILES for CID 169184159 is CC.[B]C(O)(O)OCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(C#C)c45)ncc23)CCN1.
What is the InChIKey of CID 169184159?
The InChIKey is SYPXOXVGBPWOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BF2N6O5.C2H6/c1-2-22-25(35)6-5-19-13-21(43)14-23(26(19)22)28-27(36)29-24(15-38-28)30(41-12-9-37-20(16-41)17-47-33(34,44)45)40-31(39-29)46-18-32-7-3-10-42(32)11-4-8-32;1-2/h1,5-6,13-15,20,37,43-45H,3-4,7-12,16-18H2;1-2H3.
What are the key properties of CID 169184159?
CID 169184159 has a molecular weight of 672.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169184159 is sourced from PubChem (CID 169184159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).