N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide

C23H30FN5O3S — CID 170346020

IUPACN-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(C#CCN3CCN(C)CC3)cnc2N)cc(F)c1OC
InChIInChI=1S/C23H30FN5O3S/c1-4-12-33(30,31)27-21-15-18(14-20(24)22(21)32-3)19-13-17(16-26-23(19)25)6-5-7-29-10-8-28(2)9-11-29/h13-16,27H,4,7-12H2,1-3H3,(H2,25,26)
InChIKeySLSISBGQTNXMGS-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.23
Rot. Bonds7

About N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide

N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (PubChem CID 170346020) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
PubChem CID170346020
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC NameN-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(C#CCN3CCN(C)CC3)cnc2N)cc(F)c1OC
InChIInChI=1S/C23H30FN5O3S/c1-4-12-33(30,31)27-21-15-18(14-20(24)22(21)32-3)19-13-17(16-26-23(19)25)6-5-7-29-10-8-28(2)9-11-29/h13-16,27H,4,7-12H2,1-3H3,(H2,25,26)
InChIKeySLSISBGQTNXMGS-UHFFFAOYSA-N
XLogP2.23
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (CID 170346020) is N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-c2cc(C#CCN3CCN(C)CC3)cnc2N)cc(F)c1OC.
What is the InChIKey of N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is SLSISBGQTNXMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-4-12-33(30,31)27-21-15-18(14-20(24)22(21)32-3)19-13-17(16-26-23(19)25)6-5-7-29-10-8-28(2)9-11-29/h13-16,27H,4,7-12H2,1-3H3,(H2,25,26).
What are the key properties of N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 475.59 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 170346020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).