N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H21N7O2 — CID 11373369

IUPACN-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C22H21N7O2/c30-22(26-16-6-8-18(9-7-16)31-17-4-2-1-3-5-17)29-12-10-28(11-13-29)21-19-14-25-27-20(19)23-15-24-21/h1-9,14-15H,10-13H2,(H,26,30)(H,23,24,25,27)
InChIKeyRXDGQPHFVNTZTC-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.50
Rot. Bonds4

About N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 11373369) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID11373369
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC NameN-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C22H21N7O2/c30-22(26-16-6-8-18(9-7-16)31-17-4-2-1-3-5-17)29-12-10-28(11-13-29)21-19-14-25-27-20(19)23-15-24-21/h1-9,14-15H,10-13H2,(H,26,30)(H,23,24,25,27)
InChIKeyRXDGQPHFVNTZTC-UHFFFAOYSA-N
XLogP3.50
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 11373369) is N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is RXDGQPHFVNTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-22(26-16-6-8-18(9-7-16)31-17-4-2-1-3-5-17)29-12-10-28(11-13-29)21-19-14-25-27-20(19)23-15-24-21/h1-9,14-15H,10-13H2,(H,26,30)(H,23,24,25,27).
What are the key properties of N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 11373369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).