5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal

C29H27ClN6O3 — CID 155723127

About 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal

5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal (PubChem CID 155723127) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal.

Molecular Properties

• Compound Name: 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal
• PubChem CID: 155723127
• Molecular Formula: C29H27ClN6O3
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.18
• IUPAC Name: 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal
• SMILES: C=C(C)C=O.CNc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)cn4)c(O)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C25H21ClN6O2.C4H6O/c1-28-17-7-3-14(4-8-17)23-21(22-24(27)30-13-31-25(22)32(23)2)15-5-9-19(18(33)11-15)34-20-10-6-16(26)12-29-20;1-4(2)3-5/h3-13,28,33H,1-2H3,(H2,27,30,31);3H,1H2,2H3
• InChIKey: CLTOSUCZDVNOKD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal?

The IUPAC name of 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal (CID 155723127) is 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal.

What is the SMILES notation for 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal?

The canonical SMILES for 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal is C=C(C)C=O.CNc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)cn4)c(O)c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal?

The InChIKey is CLTOSUCZDVNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2.C4H6O/c1-28-17-7-3-14(4-8-17)23-21(22-24(27)30-13-31-25(22)32(23)2)15-5-9-19(18(33)11-15)34-20-10-6-16(26)12-29-20;1-4(2)3-5/h3-13,28,33H,1-2H3,(H2,27,30,31);3H,1H2,2H3.

What are the key properties of 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal?

5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal has a molecular weight of 543.03 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-7-methyl-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-[(5-chloro-2-pyridinyl)oxy]phenol;2-methylprop-2-enal is sourced from PubChem (CID 155723127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).