4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

C25H28N6O2 — CID 90115041

IUPAC4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C#CC5CC5)cc34)CC2)c1
InChIInChI=1S/C25H28N6O2/c1-17(19-4-3-5-21(14-19)33-2)28-25(32)31-12-10-30(11-13-31)24-22-15-20(9-8-18-6-7-18)29-23(22)26-16-27-24/h3-5,14-18H,6-7,10-13H2,1-2H3,(H,28,32)(H,26,27,29)/t17-/m0/s1
InChIKeyPQBQKGCJQMJASP-KRWDZBQOSA-N
MW444.54 g/mol
LogP3.32
Rot. Bonds4

About 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 90115041) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID90115041
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C#CC5CC5)cc34)CC2)c1
InChIInChI=1S/C25H28N6O2/c1-17(19-4-3-5-21(14-19)33-2)28-25(32)31-12-10-30(11-13-31)24-22-15-20(9-8-18-6-7-18)29-23(22)26-16-27-24/h3-5,14-18H,6-7,10-13H2,1-2H3,(H,28,32)(H,26,27,29)/t17-/m0/s1
InChIKeyPQBQKGCJQMJASP-KRWDZBQOSA-N
XLogP3.32
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 90115041) is 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(C#CC5CC5)cc34)CC2)c1.
What is the InChIKey of 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is PQBQKGCJQMJASP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17(19-4-3-5-21(14-19)33-2)28-25(32)31-12-10-30(11-13-31)24-22-15-20(9-8-18-6-7-18)29-23(22)26-16-27-24/h3-5,14-18H,6-7,10-13H2,1-2H3,(H,28,32)(H,26,27,29)/t17-/m0/s1.
What are the key properties of 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 90115041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).