2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C31H40N8OS — CID 140936199

About 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 140936199) has the molecular formula C31H40N8OS and a molecular weight of 572.78 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 140936199
• Molecular Formula: C31H40N8OS
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.30
• IUPAC Name: 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(NCc2ccccc2SC)c2[nH]ccc2n1
• InChI: InChI=1S/C31H40N8OS/c1-37-16-18-39(19-17-37)23-11-14-38(15-12-23)24-8-9-25(27(20-24)40-2)34-31-35-26-10-13-32-29(26)30(36-31)33-21-22-6-4-5-7-28(22)41-3/h4-10,13,20,23,32H,11-12,14-19,21H2,1-3H3,(H2,33,34,35,36)
• InChIKey: IEPGEEFJBXADGT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 140936199) is 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(NCc2ccccc2SC)c2[nH]ccc2n1.

What is the InChIKey of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is IEPGEEFJBXADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8OS/c1-37-16-18-39(19-17-37)23-11-14-38(15-12-23)24-8-9-25(27(20-24)40-2)34-31-35-26-10-13-32-29(26)30(36-31)33-21-22-6-4-5-7-28(22)41-3/h4-10,13,20,23,32H,11-12,14-19,21H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 572.78 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 140936199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).