CID 169184909

C32H27B2F4N5O2 — CID 169184909

IUPAC—
SMILES[B]C([B])(Oc1nc(N2CCCC(F)(F)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2
InChIInChI=1S/C32H27B2F4N5O2/c1-2-20-23(35)7-6-18-14-19(44)15-21(24(18)20)26-25(36)27-22(16-39-26)28(42-11-5-10-31(37,38)17-42)41-29(40-27)45-32(33,34)30-8-3-12-43(30)13-4-9-30/h1,6-7,14-16,44H,3-5,8-13,17H2
InChIKeyLYGTXERYWYIYAI-UHFFFAOYSA-N
MW611.22 g/mol
LogP5.04
Rot. Bonds5

About CID 169184909

CID 169184909 (PubChem CID 169184909) has the molecular formula C32H27B2F4N5O2 and a molecular weight of 611.22 g/mol.

Molecular Properties

Compound NameCID 169184909
PubChem CID169184909
Molecular FormulaC32H27B2F4N5O2
Molecular Weight611.22 g/mol
Exact Mass611.23
IUPAC Name—
SMILES[B]C([B])(Oc1nc(N2CCCC(F)(F)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2
InChIInChI=1S/C32H27B2F4N5O2/c1-2-20-23(35)7-6-18-14-19(44)15-21(24(18)20)26-25(36)27-22(16-39-26)28(42-11-5-10-31(37,38)17-42)41-29(40-27)45-32(33,34)30-8-3-12-43(30)13-4-9-30/h1,6-7,14-16,44H,3-5,8-13,17H2
InChIKeyLYGTXERYWYIYAI-UHFFFAOYSA-N
XLogP5.04
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.22
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 169184240
CID 169184240
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-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 175928863
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-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
(3S)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 169185045
4-[4-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171108285
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(piperidin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 171485375
CID 169184159
CID 169184159

Frequently Asked Questions

What is the IUPAC name of CID 169184909?
The IUPAC name of CID 169184909 (CID 169184909) is not available.
What is the SMILES notation for CID 169184909?
The canonical SMILES for CID 169184909 is [B]C([B])(Oc1nc(N2CCCC(F)(F)C2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CCC2.
What is the InChIKey of CID 169184909?
The InChIKey is LYGTXERYWYIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27B2F4N5O2/c1-2-20-23(35)7-6-18-14-19(44)15-21(24(18)20)26-25(36)27-22(16-39-26)28(42-11-5-10-31(37,38)17-42)41-29(40-27)45-32(33,34)30-8-3-12-43(30)13-4-9-30/h1,6-7,14-16,44H,3-5,8-13,17H2.
What are the key properties of CID 169184909?
CID 169184909 has a molecular weight of 611.22 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169184909 is sourced from PubChem (CID 169184909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).