5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C30H38ClN7O3S — CID 11657343

About 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 11657343) has the molecular formula C30H38ClN7O3S and a molecular weight of 612.20 g/mol. Its IUPAC name is 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 11657343
• Molecular Formula: C30H38ClN7O3S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.24
• IUPAC Name: 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2S(=O)(=O)CCC3)n1
• InChI: InChI=1S/C30H38ClN7O3S/c1-36-14-16-38(17-15-36)22-10-12-37(13-11-22)23-8-9-25(27(19-23)41-2)34-30-32-20-24(31)29(35-30)33-26-7-3-5-21-6-4-18-42(39,40)28(21)26/h3,5,7-9,19-20,22H,4,6,10-18H2,1-2H3,(H2,32,33,34,35)
• InChIKey: OYYGVHDNIWIEAM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 11657343) is 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2S(=O)(=O)CCC3)n1.

What is the InChIKey of 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is OYYGVHDNIWIEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O3S/c1-36-14-16-38(17-15-36)22-10-12-37(13-11-22)23-8-9-25(27(19-23)41-2)34-30-32-20-24(31)29(35-30)33-26-7-3-5-21-6-4-18-42(39,40)28(21)26/h3,5,7-9,19-20,22H,4,6,10-18H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 612.20 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11657343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).