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

C28H30N8O2 — CID 163376470

IUPAC1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4cccc5c4cnn5C)c4c(N)ncnc4n3C)C2)[C@@H](O)C1
InChIInChI=1S/C28H30N8O2/c1-4-24(38)35-11-10-21(23(37)15-35)36-13-17(14-36)8-9-22-25(26-27(29)30-16-31-28(26)33(22)2)18-6-5-7-20-19(18)12-32-34(20)3/h4-7,12,16-17,21,23,37H,1,10-11,13-15H2,2-3H3,(H2,29,30,31)/t21-,23+/m1/s1
InChIKeyUCOOWXILOGYWCV-GGAORHGYSA-N
MW510.60 g/mol
LogP1.54
Rot. Bonds3

About 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)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-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 163376470) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID163376470
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4cccc5c4cnn5C)c4c(N)ncnc4n3C)C2)[C@@H](O)C1
InChIInChI=1S/C28H30N8O2/c1-4-24(38)35-11-10-21(23(37)15-35)36-13-17(14-36)8-9-22-25(26-27(29)30-16-31-28(26)33(22)2)18-6-5-7-20-19(18)12-32-34(20)3/h4-7,12,16-17,21,23,37H,1,10-11,13-15H2,2-3H3,(H2,29,30,31)/t21-,23+/m1/s1
InChIKeyUCOOWXILOGYWCV-GGAORHGYSA-N
XLogP1.54
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)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-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 163376470) is 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)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-(1-methylindazol-4-yl)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-(1-methylindazol-4-yl)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(-c4cccc5c4cnn5C)c4c(N)ncnc4n3C)C2)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is UCOOWXILOGYWCV-GGAORHGYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-4-24(38)35-11-10-21(23(37)15-35)36-13-17(14-36)8-9-22-25(26-27(29)30-16-31-28(26)33(22)2)18-6-5-7-20-19(18)12-32-34(20)3/h4-7,12,16-17,21,23,37H,1,10-11,13-15H2,2-3H3,(H2,29,30,31)/t21-,23+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)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-(1-methylindazol-4-yl)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 510.60 g/mol, XLogP of 1.54, 3 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-(1-methylindazol-4-yl)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 163376470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).