[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C29H29N5O3 — CID 174761283

IUPAC[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESC#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@H]1CNC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C29H29N5O3/c1-5-22-24(18-11-13-21(14-12-18)36-20-9-7-6-8-10-20)25-26(30)32-17-33-27(25)34(22)19-15-23(31-16-19)37-28(35)29(2,3)4/h1,6-14,17,19,23,31H,15-16H2,2-4H3,(H2,30,32,33)/t19-,23?/m1/s1
InChIKeyNTJHHPXMDCONHD-HWYAHNCWSA-N
MW495.58 g/mol
LogP4.90
Rot. Bonds5

About [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 174761283) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
PubChem CID174761283
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESC#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@H]1CNC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C29H29N5O3/c1-5-22-24(18-11-13-21(14-12-18)36-20-9-7-6-8-10-20)25-26(30)32-17-33-27(25)34(22)19-15-23(31-16-19)37-28(35)29(2,3)4/h1,6-14,17,19,23,31H,15-16H2,2-4H3,(H2,30,32,33)/t19-,23?/m1/s1
InChIKeyNTJHHPXMDCONHD-HWYAHNCWSA-N
XLogP4.90
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 174761283) is [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is C#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@H]1CNC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NTJHHPXMDCONHD-HWYAHNCWSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-5-22-24(18-11-13-21(14-12-18)36-20-9-7-6-8-10-20)25-26(30)32-17-33-27(25)34(22)19-15-23(31-16-19)37-28(35)29(2,3)4/h1,6-14,17,19,23,31H,15-16H2,2-4H3,(H2,30,32,33)/t19-,23?/m1/s1.
What are the key properties of [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
[(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 495.58 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174761283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).