2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C29H33N9O — CID 44581217

About 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 44581217) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 44581217
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1
• InChI: InChI=1S/C29H33N9O/c1-20(2)36-15-17-37(18-16-36)21-9-10-24(26(19-21)39-3)33-29-34-27-22(11-13-30-27)28(35-29)32-23-7-4-5-8-25(23)38-14-6-12-31-38/h4-14,19-20H,15-18H2,1-3H3,(H3,30,32,33,34,35)
• InChIKey: UUKKTEAGWFZJSI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.17
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-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 44581217) is 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1.

What is the InChIKey of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is UUKKTEAGWFZJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-20(2)36-15-17-37(18-16-36)21-9-10-24(26(19-21)39-3)33-29-34-27-22(11-13-30-27)28(35-29)32-23-7-4-5-8-25(23)38-14-6-12-31-38/h4-14,19-20H,15-18H2,1-3H3,(H3,30,32,33,34,35).

What are the key properties of 2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 523.65 g/mol, XLogP of 5.17, 8 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-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 44581217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).