1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C31H31N7O3 — CID 163376355

About 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 163376355) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376355
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4ccc(Oc5cccnc5)cc4)c4c(N)ncnc4n3C)C2)[C@@H](O)C1
• InChI: InChI=1S/C31H31N7O3/c1-3-27(40)37-14-12-24(26(39)18-37)38-16-20(17-38)6-11-25-28(29-30(32)34-19-35-31(29)36(25)2)21-7-9-22(10-8-21)41-23-5-4-13-33-15-23/h3-5,7-10,13,15,19-20,24,26,39H,1,12,14,16-18H2,2H3,(H2,32,34,35)/t24-,26+/m1/s1
• InChIKey: CAIDTWFNDAAGED-RSXGOPAZSA-N
• XLogP: 2.84
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 163376355) is 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4ccc(Oc5cccnc5)cc4)c4c(N)ncnc4n3C)C2)[C@@H](O)C1.

What is the InChIKey of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is CAIDTWFNDAAGED-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-3-27(40)37-14-12-24(26(39)18-37)38-16-20(17-38)6-11-25-28(29-30(32)34-19-35-31(29)36(25)2)21-7-9-22(10-8-21)41-23-5-4-13-33-15-23/h3-5,7-10,13,15,19-20,24,26,39H,1,12,14,16-18H2,2H3,(H2,32,34,35)/t24-,26+/m1/s1.

What are the key properties of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 549.64 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).