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

C23H25BrN9O2S- — CID 162715672

IUPAC6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole
SMILESCN1CCN(c2n[nH]c3cc(Nc4ncc(Br)c(Nc5ccccc5CNS(=O)[O-])n4)ccc23)CC1
InChIInChI=1S/C23H26BrN9O2S/c1-32-8-10-33(11-9-32)22-17-7-6-16(12-20(17)30-31-22)27-23-25-14-18(24)21(29-23)28-19-5-3-2-4-15(19)13-26-36(34)35/h2-7,12,14,26H,8-11,13H2,1H3,(H,30,31)(H,34,35)(H2,25,27,28,29)/p-1
InChIKeyWSBXAVYPXKFCPQ-UHFFFAOYSA-M
MW571.49 g/mol
LogP3.24
Rot. Bonds8

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

6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole (PubChem CID 162715672) has the molecular formula C23H25BrN9O2S- and a molecular weight of 571.49 g/mol. Its IUPAC name is 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole.

Molecular Properties

Compound Name6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole
PubChem CID162715672
Molecular FormulaC23H25BrN9O2S-
Molecular Weight571.49 g/mol
Exact Mass570.10
IUPAC Name6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole
SMILESCN1CCN(c2n[nH]c3cc(Nc4ncc(Br)c(Nc5ccccc5CNS(=O)[O-])n4)ccc23)CC1
InChIInChI=1S/C23H26BrN9O2S/c1-32-8-10-33(11-9-32)22-17-7-6-16(12-20(17)30-31-22)27-23-25-14-18(24)21(29-23)28-19-5-3-2-4-15(19)13-26-36(34)35/h2-7,12,14,26H,8-11,13H2,1H3,(H,30,31)(H,34,35)(H2,25,27,28,29)/p-1
InChIKeyWSBXAVYPXKFCPQ-UHFFFAOYSA-M
XLogP3.24
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.49
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole
CID 162715739
5-bromo-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]pyrimidine-2,4-diamine
CID 162715782
N-[2-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-1H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544787
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-cyclopropyl-2H-indazole
CID 162715769
5-bromo-2-N-[5-chloro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622469
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
6-[[5-chloro-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]imidazo[1,2-a]pyridine
CID 162715731
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
lithium 3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate
CID 69188513
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
5-bromo-3-(4-methylpiperazin-1-yl)-1H-indazole
CID 14823442

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole?
The IUPAC name of 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole (CID 162715672) is 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole.
What is the SMILES notation for 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole?
The canonical SMILES for 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole is CN1CCN(c2n[nH]c3cc(Nc4ncc(Br)c(Nc5ccccc5CNS(=O)[O-])n4)ccc23)CC1.
What is the InChIKey of 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole?
The InChIKey is WSBXAVYPXKFCPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26BrN9O2S/c1-32-8-10-33(11-9-32)22-17-7-6-16(12-20(17)30-31-22)27-23-25-14-18(24)21(29-23)28-19-5-3-2-4-15(19)13-26-36(34)35/h2-7,12,14,26H,8-11,13H2,1H3,(H,30,31)(H,34,35)(H2,25,27,28,29)/p-1.
What are the key properties of 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole?
6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole has a molecular weight of 571.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-1H-indazole is sourced from PubChem (CID 162715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).