N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide

C23H23FN8O3S — CID 135343683

IUPACN-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)c1F
InChIInChI=1S/C23H23FN8O3S/c1-12-16(8-26-10-18(12)31-36(2,34)35)15-5-13-6-19(28-9-17(13)23(25)22(15)24)29-20-7-14-3-4-27-21(33)11-32(14)30-20/h5-10,31H,3-4,11,25H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyIHNCZIPFUYLPJJ-UHFFFAOYSA-N
MW510.56 g/mol
LogP2.31
Rot. Bonds5

About N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide

N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide (PubChem CID 135343683) has the molecular formula C23H23FN8O3S and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide
PubChem CID135343683
Molecular FormulaC23H23FN8O3S
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC NameN-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)c1F
InChIInChI=1S/C23H23FN8O3S/c1-12-16(8-26-10-18(12)31-36(2,34)35)15-5-13-6-19(28-9-17(13)23(25)22(15)24)29-20-7-14-3-4-27-21(33)11-32(14)30-20/h5-10,31H,3-4,11,25H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyIHNCZIPFUYLPJJ-UHFFFAOYSA-N
XLogP2.31
TPSA156.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide (CID 135343683) is N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)c1F.
What is the InChIKey of N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide?
The InChIKey is IHNCZIPFUYLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O3S/c1-12-16(8-26-10-18(12)31-36(2,34)35)15-5-13-6-19(28-9-17(13)23(25)22(15)24)29-20-7-14-3-4-27-21(33)11-32(14)30-20/h5-10,31H,3-4,11,25H2,1-2H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide?
N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide has a molecular weight of 510.56 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-amino-7-fluoro-3-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 135343683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).