2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C24H24ClN7S — CID 142265213

IUPAC2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(Nc3cc4cn[nH]c4cc3C)c3sccc3n2)cc1Cl
InChIInChI=1S/C24H24ClN7S/c1-4-32(5-2)21-7-6-16(12-17(21)25)27-24-29-18-8-9-33-22(18)23(30-24)28-19-11-15-13-26-31-20(15)10-14(19)3/h6-13H,4-5H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKMGUDLBHZSDGFD-UHFFFAOYSA-N
MW478.03 g/mol
LogP6.86
Rot. Bonds7

About 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 142265213) has the molecular formula C24H24ClN7S and a molecular weight of 478.03 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID142265213
Molecular FormulaC24H24ClN7S
Molecular Weight478.03 g/mol
Exact Mass477.15
IUPAC Name2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(Nc3cc4cn[nH]c4cc3C)c3sccc3n2)cc1Cl
InChIInChI=1S/C24H24ClN7S/c1-4-32(5-2)21-7-6-16(12-17(21)25)27-24-29-18-8-9-33-22(18)23(30-24)28-19-11-15-13-26-31-20(15)10-14(19)3/h6-13H,4-5H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKMGUDLBHZSDGFD-UHFFFAOYSA-N
XLogP6.86
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1H-Indazol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382857
N4-(3-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224695
N4-(3-(thiophen-3-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224690
N4-(7-(thiophen-3-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224700
US11613531, Example 282
CID 137527413
N4-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224674
4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 167166261
4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
CID 126962190
4-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]thieno[3,2-c]pyridine
CID 132305662
4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 10127360
2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 10150636
2-N-[(4-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 10150637

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 142265213) is 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CCN(CC)c1ccc(Nc2nc(Nc3cc4cn[nH]c4cc3C)c3sccc3n2)cc1Cl.
What is the InChIKey of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KMGUDLBHZSDGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7S/c1-4-32(5-2)21-7-6-16(12-17(21)25)27-24-29-18-8-9-33-22(18)23(30-24)28-19-11-15-13-26-31-20(15)10-14(19)3/h6-13H,4-5H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 478.03 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(diethylamino)phenyl]-4-N-(6-methyl-1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 142265213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).