3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole

C18H15ClN6O2S — CID 66804943

IUPAC3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1NS(=O)O
InChIInChI=1S/C18H15ClN6O2S/c1-10-15(21-18-12-7-3-5-9-14(12)23-24-18)20-17(22-16(10)25-28(26)27)11-6-2-4-8-13(11)19/h2-9H,1H3,(H,26,27)(H3,20,21,22,23,24,25)
InChIKeyFRPDKGHUDRKYHU-UHFFFAOYSA-N
MW414.88 g/mol
LogP4.27
Rot. Bonds5

About 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole

3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole (PubChem CID 66804943) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole
PubChem CID66804943
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole
SMILESCc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1NS(=O)O
InChIInChI=1S/C18H15ClN6O2S/c1-10-15(21-18-12-7-3-5-9-14(12)23-24-18)20-17(22-16(10)25-28(26)27)11-6-2-4-8-13(11)19/h2-9H,1H3,(H,26,27)(H3,20,21,22,23,24,25)
InChIKeyFRPDKGHUDRKYHU-UHFFFAOYSA-N
XLogP4.27
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole?
The IUPAC name of 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole (CID 66804943) is 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole is Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1NS(=O)O.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole?
The InChIKey is FRPDKGHUDRKYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c1-10-15(21-18-12-7-3-5-9-14(12)23-24-18)20-17(22-16(10)25-28(26)27)11-6-2-4-8-13(11)19/h2-9H,1H3,(H,26,27)(H3,20,21,22,23,24,25).
What are the key properties of 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole?
3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole has a molecular weight of 414.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-5-methyl-6-(sulfinoamino)pyrimidin-4-yl]amino]-1H-indazole is sourced from PubChem (CID 66804943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).