1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C33H38N10O2 — CID 155559005

About 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155559005) has the molecular formula C33H38N10O2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155559005
• Molecular Formula: C33H38N10O2
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.32
• IUPAC Name: 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• SMILES: C#CCCN1CCN(c2ccc(Nc3nc(OC4CCN(C(=O)C=C)CC4)c4c(-c5cncc(NC)n5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C33H38N10O2/c1-4-6-13-41-16-18-42(19-17-41)24-9-7-23(8-10-24)37-33-39-31-30(26(20-36-31)27-21-35-22-28(34-3)38-27)32(40-33)45-25-11-14-43(15-12-25)29(44)5-2/h1,5,7-10,20-22,25H,2,6,11-19H2,3H3,(H,34,38)(H2,36,37,39,40)
• InChIKey: HDTAJYMSOFSQAY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155559005) is 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C#CCCN1CCN(c2ccc(Nc3nc(OC4CCN(C(=O)C=C)CC4)c4c(-c5cncc(NC)n5)c[nH]c4n3)cc2)CC1.

What is the InChIKey of 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HDTAJYMSOFSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O2/c1-4-6-13-41-16-18-42(19-17-41)24-9-7-23(8-10-24)37-33-39-31-30(26(20-36-31)27-21-35-22-28(34-3)38-27)32(40-33)45-25-11-14-43(15-12-25)29(44)5-2/h1,5,7-10,20-22,25H,2,6,11-19H2,3H3,(H,34,38)(H2,36,37,39,40).

What are the key properties of 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 606.74 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155559005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).