4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C26H27N7O2 — CID 130384149

IUPAC4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1nccc1C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(N)ncnc2n1C1(C)CC1
InChIInChI=1S/C26H27N7O2/c1-4-32-19(11-14-30-32)9-10-20-21(25(34)31-18-7-5-17(6-8-18)15-35-3)22-23(27)28-16-29-24(22)33(20)26(2)12-13-26/h5-8,11,14,16H,4,12-13,15H2,1-3H3,(H,31,34)(H2,27,28,29)
InChIKeyHOCAALOOKRREGU-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.54
Rot. Bonds6

About 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 130384149) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID130384149
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1nccc1C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(N)ncnc2n1C1(C)CC1
InChIInChI=1S/C26H27N7O2/c1-4-32-19(11-14-30-32)9-10-20-21(25(34)31-18-7-5-17(6-8-18)15-35-3)22-23(27)28-16-29-24(22)33(20)26(2)12-13-26/h5-8,11,14,16H,4,12-13,15H2,1-3H3,(H,31,34)(H2,27,28,29)
InChIKeyHOCAALOOKRREGU-UHFFFAOYSA-N
XLogP3.54
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 130384149) is 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CCn1nccc1C#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(N)ncnc2n1C1(C)CC1.
What is the InChIKey of 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is HOCAALOOKRREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-4-32-19(11-14-30-32)9-10-20-21(25(34)31-18-7-5-17(6-8-18)15-35-3)22-23(27)28-16-29-24(22)33(20)26(2)12-13-26/h5-8,11,14,16H,4,12-13,15H2,1-3H3,(H,31,34)(H2,27,28,29).
What are the key properties of 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(2-ethylpyrazol-3-yl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 130384149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).