4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride

C32H28F2N6O5S — CID 165162941

IUPAC4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C32H28F2N6O5S/c33-27-28(25-14-22(41)13-19-3-1-2-4-24(19)25)36-15-26-29(27)38-32(39-30(26)40-16-20-7-8-21(17-40)37-20)45-12-11-35-31(42)18-5-9-23(10-6-18)46(34,43)44/h1-6,9-10,13-15,20-21,37,41H,7-8,11-12,16-17H2,(H,35,42)/t20-,21+
InChIKeyCFKKOARNNJSDPO-OYRHEFFESA-N
MW646.68 g/mol
LogP4.10
Rot. Bonds8

About 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride

4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 165162941) has the molecular formula C32H28F2N6O5S and a molecular weight of 646.68 g/mol. Its IUPAC name is 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride
PubChem CID165162941
Molecular FormulaC32H28F2N6O5S
Molecular Weight646.68 g/mol
Exact Mass646.18
IUPAC Name4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride
SMILESO=C(NCCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C32H28F2N6O5S/c33-27-28(25-14-22(41)13-19-3-1-2-4-24(19)25)36-15-26-29(27)38-32(39-30(26)40-16-20-7-8-21(17-40)37-20)45-12-11-35-31(42)18-5-9-23(10-6-18)46(34,43)44/h1-6,9-10,13-15,20-21,37,41H,7-8,11-12,16-17H2,(H,35,42)/t20-,21+
InChIKeyCFKKOARNNJSDPO-OYRHEFFESA-N
XLogP4.10
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.68
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride (CID 165162941) is 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride is O=C(NCCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is CFKKOARNNJSDPO-OYRHEFFESA-N. The full InChI is InChI=1S/C32H28F2N6O5S/c33-27-28(25-14-22(41)13-19-3-1-2-4-24(19)25)36-15-26-29(27)38-32(39-30(26)40-16-20-7-8-21(17-40)37-20)45-12-11-35-31(42)18-5-9-23(10-6-18)46(34,43)44/h1-6,9-10,13-15,20-21,37,41H,7-8,11-12,16-17H2,(H,35,42)/t20-,21+.
What are the key properties of 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride?
4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 646.68 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 165162941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).