6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C29H31N5O3S — CID 163376625

IUPAC6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1c(C#CC2CCN(S(C)(=O)=O)CC2)c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H31N5O3S/c1-20(2)34-25(14-9-21-15-17-33(18-16-21)38(3,35)36)26(27-28(30)31-19-32-29(27)34)22-10-12-24(13-11-22)37-23-7-5-4-6-8-23/h4-8,10-13,19-21H,15-18H2,1-3H3,(H2,30,31,32)
InChIKeyUVGZRDHEDSHNBI-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.08
Rot. Bonds5

About 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 163376625) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID163376625
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1c(C#CC2CCN(S(C)(=O)=O)CC2)c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H31N5O3S/c1-20(2)34-25(14-9-21-15-17-33(18-16-21)38(3,35)36)26(27-28(30)31-19-32-29(27)34)22-10-12-24(13-11-22)37-23-7-5-4-6-8-23/h4-8,10-13,19-21H,15-18H2,1-3H3,(H2,30,31,32)
InChIKeyUVGZRDHEDSHNBI-UHFFFAOYSA-N
XLogP5.08
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-amino-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]ethanone
CID 163376511
1-[4-[2-[4-amino-5-[4-(3-methylphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376453
1-[4-[2-[4-amino-7-[1-(1,2,4-oxadiazol-3-yl)ethyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376307
N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 163376351
1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376563
tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate
CID 163376260
1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 163376515
1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376721
7-cyclobutyl-6-iodo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167079933
6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 12968172
1-[4-[2-(4-amino-5-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376517

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 163376625) is 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)n1c(C#CC2CCN(S(C)(=O)=O)CC2)c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UVGZRDHEDSHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-20(2)34-25(14-9-21-15-17-33(18-16-21)38(3,35)36)26(27-28(30)31-19-32-29(27)34)22-10-12-24(13-11-22)37-23-7-5-4-6-8-23/h4-8,10-13,19-21H,15-18H2,1-3H3,(H2,30,31,32).
What are the key properties of 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 529.67 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163376625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).