CID 170572652

C33H31BF2N6O4 — CID 170572652

IUPAC—
SMILES[B]C1CN2C(O)(O)CCC2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1
InChIInChI=1S/C33H31BF2N6O4/c1-2-22-25(35)6-3-17-9-21(43)10-23(26(17)22)28-27(36)29-24(13-38-28)30(41-15-19-4-5-20(41)12-37-19)40-31(39-29)46-16-32-7-8-33(44,45)42(32)14-18(34)11-32/h1,3,6,9-10,13,18-20,37,43-45H,4-5,7-8,11-12,14-16H2
InChIKeySHRYFPKMEMEAED-UHFFFAOYSA-N
MW624.46 g/mol
LogP2.96
Rot. Bonds5

About CID 170572652

CID 170572652 (PubChem CID 170572652) has the molecular formula C33H31BF2N6O4 and a molecular weight of 624.46 g/mol.

Molecular Properties

Compound NameCID 170572652
PubChem CID170572652
Molecular FormulaC33H31BF2N6O4
Molecular Weight624.46 g/mol
Exact Mass624.25
IUPAC Name—
SMILES[B]C1CN2C(O)(O)CCC2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1
InChIInChI=1S/C33H31BF2N6O4/c1-2-22-25(35)6-3-17-9-21(43)10-23(26(17)22)28-27(36)29-24(13-38-28)30(41-15-19-4-5-20(41)12-37-19)40-31(39-29)46-16-32-7-8-33(44,45)42(32)14-18(34)11-32/h1,3,6,9-10,13,18-20,37,43-45H,4-5,7-8,11-12,14-16H2
InChIKeySHRYFPKMEMEAED-UHFFFAOYSA-N
XLogP2.96
TPSA127.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172771583
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-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]quinazoline-6-carbonitrile
CID 168866123
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-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-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
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-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-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 162369732
9-[4-(2,5-diazabicyclo[2.2.2]octan-2-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]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
CID 171477290
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-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170390319
5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177366541
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-(3,9-diazabicyclo[3.3.1]nonan-3-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 166069118

Frequently Asked Questions

What is the IUPAC name of CID 170572652?
The IUPAC name of CID 170572652 (CID 170572652) is not available.
What is the SMILES notation for CID 170572652?
The canonical SMILES for CID 170572652 is [B]C1CN2C(O)(O)CCC2(COc2nc(N3CC4CCC3CN4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1.
What is the InChIKey of CID 170572652?
The InChIKey is SHRYFPKMEMEAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BF2N6O4/c1-2-22-25(35)6-3-17-9-21(43)10-23(26(17)22)28-27(36)29-24(13-38-28)30(41-15-19-4-5-20(41)12-37-19)40-31(39-29)46-16-32-7-8-33(44,45)42(32)14-18(34)11-32/h1,3,6,9-10,13,18-20,37,43-45H,4-5,7-8,11-12,14-16H2.
What are the key properties of CID 170572652?
CID 170572652 has a molecular weight of 624.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170572652 is sourced from PubChem (CID 170572652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).