N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C29H27N7O4 — CID 169284280

About N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 169284280) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 169284280
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(CO)cn4)c(OC)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H27N7O4/c1-16(2)28(38)35-20-8-5-18(6-9-20)25-23(24-26(30)33-15-34-27(24)36(25)3)19-7-10-21(22(11-19)39-4)40-29-31-12-17(14-37)13-32-29/h5-13,15,37H,1,14H2,2-4H3,(H,35,38)(H2,30,33,34)
• InChIKey: LZLCPVUTDCMLSY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 150.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 169284280) is N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(CO)cn4)c(OC)c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is LZLCPVUTDCMLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-16(2)28(38)35-20-8-5-18(6-9-20)25-23(24-26(30)33-15-34-27(24)36(25)3)19-7-10-21(22(11-19)39-4)40-29-31-12-17(14-37)13-32-29/h5-13,15,37H,1,14H2,2-4H3,(H,35,38)(H2,30,33,34).

What are the key properties of N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 537.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[5-(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 169284280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).