N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide

C30H29FN8O5S — CID 171633385

IUPACN-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C30H29FN8O5S/c1-17(40)7-12-26(41)39-19-8-9-20(39)16-38(15-19)28-27-23(35-30(32)36-28)11-10-22(34-27)18-13-24(29(44-2)33-14-18)37-45(42,43)25-6-4-3-5-21(25)31/h3-7,10-14,19-20,37H,8-9,15-16H2,1-2H3,(H2,32,35,36)/b12-7+/t19-,20+
InChIKeyZDVVZSRZFKOYPH-NTLKNHQFSA-N
MW632.68 g/mol
LogP2.94
Rot. Bonds8

About N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide

N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide (PubChem CID 171633385) has the molecular formula C30H29FN8O5S and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide
PubChem CID171633385
Molecular FormulaC30H29FN8O5S
Molecular Weight632.68 g/mol
Exact Mass632.20
IUPAC NameN-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C30H29FN8O5S/c1-17(40)7-12-26(41)39-19-8-9-20(39)16-38(15-19)28-27-23(35-30(32)36-28)11-10-22(34-27)18-13-24(29(44-2)33-14-18)37-45(42,43)25-6-4-3-5-21(25)31/h3-7,10-14,19-20,37H,8-9,15-16H2,1-2H3,(H2,32,35,36)/b12-7+/t19-,20+
InChIKeyZDVVZSRZFKOYPH-NTLKNHQFSA-N
XLogP2.94
TPSA173.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide (CID 171633385) is N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)/C=C/C(C)=O)c3n2)cc1NS(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide?
The InChIKey is ZDVVZSRZFKOYPH-NTLKNHQFSA-N. The full InChI is InChI=1S/C30H29FN8O5S/c1-17(40)7-12-26(41)39-19-8-9-20(39)16-38(15-19)28-27-23(35-30(32)36-28)11-10-22(34-27)18-13-24(29(44-2)33-14-18)37-45(42,43)25-6-4-3-5-21(25)31/h3-7,10-14,19-20,37H,8-9,15-16H2,1-2H3,(H2,32,35,36)/b12-7+/t19-,20+.
What are the key properties of N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide?
N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide has a molecular weight of 632.68 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-4-[(1R,5S)-8-[(E)-4-oxopent-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[3,2-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 171633385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).