N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole

C38H42N10O2S — CID 67432610

IUPACN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2cc3ccccc3n2n1.CS(=O)c1ncc2cc3ccccc3n2n1
InChIInChI=1S/C27H33N7O.C11H9N3OS/c1-31-13-15-33(16-14-31)21-9-11-32(12-10-21)22-7-8-24(26(18-22)35-2)29-27-28-19-23-17-20-5-3-4-6-25(20)34(23)30-27;1-16(15)11-12-7-9-6-8-4-2-3-5-10(8)14(9)13-11/h3-8,17-19,21H,9-16H2,1-2H3,(H,29,30);2-7H,1H3
InChIKeyKQPAIWCSWPBMNY-UHFFFAOYSA-N
MW702.89 g/mol
LogP5.47
Rot. Bonds6

About N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole (PubChem CID 67432610) has the molecular formula C38H42N10O2S and a molecular weight of 702.89 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
PubChem CID67432610
Molecular FormulaC38H42N10O2S
Molecular Weight702.89 g/mol
Exact Mass702.32
IUPAC NameN-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2cc3ccccc3n2n1.CS(=O)c1ncc2cc3ccccc3n2n1
InChIInChI=1S/C27H33N7O.C11H9N3OS/c1-31-13-15-33(16-14-31)21-9-11-32(12-10-21)22-7-8-24(26(18-22)35-2)29-27-28-19-23-17-20-5-3-4-6-25(20)34(23)30-27;1-16(15)11-12-7-9-6-8-4-2-3-5-10(8)14(9)13-11/h3-8,17-19,21H,9-16H2,1-2H3,(H,29,30);2-7H,1H3
InChIKeyKQPAIWCSWPBMNY-UHFFFAOYSA-N
XLogP5.47
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole with MolForge

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Related Compounds

5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
CID 66711516
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
1-[2-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanone
CID 66711941
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 171783269
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one
CID 145360621

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole?
The IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole (CID 67432610) is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole.
What is the SMILES notation for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole?
The canonical SMILES for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2cc3ccccc3n2n1.CS(=O)c1ncc2cc3ccccc3n2n1.
What is the InChIKey of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole?
The InChIKey is KQPAIWCSWPBMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.C11H9N3OS/c1-31-13-15-33(16-14-31)21-9-11-32(12-10-21)22-7-8-24(26(18-22)35-2)29-27-28-19-23-17-20-5-3-4-6-25(20)34(23)30-27;1-16(15)11-12-7-9-6-8-4-2-3-5-10(8)14(9)13-11/h3-8,17-19,21H,9-16H2,1-2H3,(H,29,30);2-7H,1H3.
What are the key properties of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole?
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole has a molecular weight of 702.89 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-[1,2,4]triazino[1,6-a]indol-2-amine;2-methylsulfinyl-[1,2,4]triazino[1,6-a]indole is sourced from PubChem (CID 67432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).