N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide

C18H12Cl2FN5O3S — CID 168678333

IUPACN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
SMILESNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1
InChIInChI=1S/C18H12Cl2FN5O3S/c19-13-5-12(9-27)15(20)14(6-13)30(28,29)26-17-16(21)11(3-4-23-17)2-1-10-7-24-18(22)25-8-10/h3-8,27H,9H2,(H,23,26)(H2,22,24,25)
InChIKeyCLVRTGFOLCQHMN-UHFFFAOYSA-N
MW468.30 g/mol
LogP2.59
Rot. Bonds4

About N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide

N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide (PubChem CID 168678333) has the molecular formula C18H12Cl2FN5O3S and a molecular weight of 468.30 g/mol. Its IUPAC name is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
PubChem CID168678333
Molecular FormulaC18H12Cl2FN5O3S
Molecular Weight468.30 g/mol
Exact Mass467.00
IUPAC NameN-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
SMILESNc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1
InChIInChI=1S/C18H12Cl2FN5O3S/c19-13-5-12(9-27)15(20)14(6-13)30(28,29)26-17-16(21)11(3-4-23-17)2-1-10-7-24-18(22)25-8-10/h3-8,27H,9H2,(H,23,26)(H2,22,24,25)
InChIKeyCLVRTGFOLCQHMN-UHFFFAOYSA-N
XLogP2.59
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-fluoro-4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
CID 166889391
N-(3-bromo-2,4-difluorophenyl)-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide
CID 176863719
N-[4-[2-(8-aminoimidazo[1,2-a]pyrazin-3-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide
CID 170078775
5-chloro-N-[3-fluoro-4-(2-quinoxalin-2-ylethynyl)-2-pyridinyl]-2-methylpyridine-3-sulfonamide
CID 170078771
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-chlorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 138675810
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
2,5-dichloro-N-[2-fluoro-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(hydroxymethyl)benzenesulfonamide
CID 164934770
5-chloro-N-[3-fluoro-4-[2-(1-methylimidazo[4,5-c]pyridin-7-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
CID 163682206
N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675775
3-(aminomethyl)-2,5-dichloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071897
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide (CID 168678333) is N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide is Nc1ncc(C#Cc2ccnc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1.
What is the InChIKey of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
The InChIKey is CLVRTGFOLCQHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5O3S/c19-13-5-12(9-27)15(20)14(6-13)30(28,29)26-17-16(21)11(3-4-23-17)2-1-10-7-24-18(22)25-8-10/h3-8,27H,9H2,(H,23,26)(H2,22,24,25).
What are the key properties of N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide?
N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide has a molecular weight of 468.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-2,5-dichloro-3-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 168678333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).