6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

About 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (PubChem CID 175544714) has the molecular formula C28H34FN10O2S- and a molecular weight of 593.71 g/mol. Its IUPAC name is 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

Molecular Properties

Compound Name	6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
PubChem CID	175544714
Molecular Formula	C28H34FN10O2S-
Molecular Weight	593.71 g/mol
Exact Mass	593.26
IUPAC Name	6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
SMILES	CN1CCN(C2CCN(c3n[nH]c4cc(Nc5ncc(F)c(Nc6ccccc6CNS(=O)[O-])n5)ccc34)CC2)CC1
InChI	InChI=1S/C28H35FN10O2S/c1-37-12-14-38(15-13-37)21-8-10-39(11-9-21)27-22-7-6-20(16-25(22)35-36-27)32-28-30-18-23(29)26(34-28)33-24-5-3-2-4-19(24)17-31-42(40)41/h2-7,16,18,21,31H,8-15,17H2,1H3,(H,35,36)(H,40,41)(H2,30,32,33,34)/p-1
InChIKey	FGWVFLHEWWNZKX-UHFFFAOYSA-M
XLogP	3.08
TPSA	140.40 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The IUPAC name of 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (CID 175544714) is 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

What is the SMILES notation for 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The canonical SMILES for 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is CN1CCN(C2CCN(c3n[nH]c4cc(Nc5ncc(F)c(Nc6ccccc6CNS(=O)[O-])n5)ccc34)CC2)CC1.

What is the InChIKey of 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The InChIKey is FGWVFLHEWWNZKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35FN10O2S/c1-37-12-14-38(15-13-37)21-8-10-39(11-9-21)27-22-7-6-20(16-25(22)35-36-27)32-28-30-18-23(29)26(34-28)33-24-5-3-2-4-19(24)17-31-42(40)41/h2-7,16,18,21,31H,8-15,17H2,1H3,(H,35,36)(H,40,41)(H2,30,32,33,34)/p-1.

What are the key properties of 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole has a molecular weight of 593.71 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is sourced from PubChem (CID 175544714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).