2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C30H27F2N7O5S — CID 171852821

IUPAC2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N4CC5CCC(C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C30H27F2N7O5S/c1-17(40)6-11-26(41)39-19-7-8-20(39)15-38(14-19)29-27-24(34-16-35-29)10-9-23(36-27)18-12-25(30(44-2)33-13-18)37-45(42,43)28-21(31)4-3-5-22(28)32/h3-6,9-13,16,19-20,37H,7-8,14-15H2,1-2H3/b11-6+
InChIKeyQLIZQJHYUWAVMQ-IZZDOVSWSA-N
MW635.65 g/mol
LogP3.50
Rot. Bonds8

About 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 171852821) has the molecular formula C30H27F2N7O5S and a molecular weight of 635.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID171852821
Molecular FormulaC30H27F2N7O5S
Molecular Weight635.65 g/mol
Exact Mass635.18
IUPAC Name2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N4CC5CCC(C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C30H27F2N7O5S/c1-17(40)6-11-26(41)39-19-7-8-20(39)15-38(14-19)29-27-24(34-16-35-29)10-9-23(36-27)18-12-25(30(44-2)33-13-18)37-45(42,43)28-21(31)4-3-5-22(28)32/h3-6,9-13,16,19-20,37H,7-8,14-15H2,1-2H3/b11-6+
InChIKeyQLIZQJHYUWAVMQ-IZZDOVSWSA-N
XLogP3.50
TPSA147.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 171852821) is 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncnc(N4CC5CCC(C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is QLIZQJHYUWAVMQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H27F2N7O5S/c1-17(40)6-11-26(41)39-19-7-8-20(39)15-38(14-19)29-27-24(34-16-35-29)10-9-23(36-27)18-12-25(30(44-2)33-13-18)37-45(42,43)28-21(31)4-3-5-22(28)32/h3-6,9-13,16,19-20,37H,7-8,14-15H2,1-2H3/b11-6+.
What are the key properties of 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 635.65 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-methoxy-5-[4-[8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 171852821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).