4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine

C25H26N8S — CID 156704692

IUPAC4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc2c(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc2s1
InChIInChI=1S/C25H26N8S/c1-16-13-21-23(27-19-4-3-17-15-26-31-22(17)14-19)29-25(30-24(21)34-16)28-18-5-7-20(8-6-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOBERDJQQMDKDTO-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.12
Rot. Bonds5

About 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 156704692) has the molecular formula C25H26N8S and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID156704692
Molecular FormulaC25H26N8S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC Name4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc2c(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc2s1
InChIInChI=1S/C25H26N8S/c1-16-13-21-23(27-19-4-3-17-15-26-31-22(17)14-19)29-25(30-24(21)34-16)28-18-5-7-20(8-6-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOBERDJQQMDKDTO-UHFFFAOYSA-N
XLogP5.12
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 156704704
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
CID 67408968
1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68579494
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 30859379
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
2-N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
CID 156704686
N-(1H-indazol-5-yl)-2-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 67135306
N-(3,4-dimethylphenyl)-2-hydrazinyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 103334159
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine
CID 175757569

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine (CID 156704692) is 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine is Cc1cc2c(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc2s1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OBERDJQQMDKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8S/c1-16-13-21-23(27-19-4-3-17-15-26-31-22(17)14-19)29-25(30-24(21)34-16)28-18-5-7-20(8-6-18)33-11-9-32(2)10-12-33/h3-8,13-15H,9-12H2,1-2H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 470.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 156704692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).