1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid

C24H29ClN10O2S — CID 87760093

About 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid (PubChem CID 87760093) has the molecular formula C24H29ClN10O2S and a molecular weight of 557.08 g/mol. Its IUPAC name is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid.

Molecular Properties

• Compound Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid
• PubChem CID: 87760093
• Molecular Formula: C24H29ClN10O2S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.19
• IUPAC Name: 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(N5CCN(CC6CC6)C(C)C5)nc4)nc3N)nc(Cl)nc12.O=CO
• InChI: InChI=1S/C23H27ClN10S.CH2O2/c1-13-12-35-19-18(13)28-21(24)29-20(19)34-22(25)30-23(31-34)27-16-5-6-17(26-9-16)33-8-7-32(14(2)10-33)11-15-3-4-15;2-1-3/h5-6,9,12,14-15H,3-4,7-8,10-11H2,1-2H3,(H3,25,27,30,31);1H,(H,2,3)
• InChIKey: KOKMLQYPOOCJHR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid?

The IUPAC name of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid (CID 87760093) is 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid.

What is the SMILES notation for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid?

The canonical SMILES for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid is Cc1csc2c(-n3nc(Nc4ccc(N5CCN(CC6CC6)C(C)C5)nc4)nc3N)nc(Cl)nc12.O=CO.

What is the InChIKey of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid?

The InChIKey is KOKMLQYPOOCJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN10S.CH2O2/c1-13-12-35-19-18(13)28-21(24)29-20(19)34-22(25)30-23(31-34)27-16-5-6-17(26-9-16)33-8-7-32(14(2)10-33)11-15-3-4-15;2-1-3/h5-6,9,12,14-15H,3-4,7-8,10-11H2,1-2H3,(H3,25,27,30,31);1H,(H,2,3).

What are the key properties of 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid?

1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid has a molecular weight of 557.08 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine;formic acid is sourced from PubChem (CID 87760093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).