N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide

C23H22ClFN8O — CID 53196736

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)NCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN8O/c24-19-11-17(25)5-4-16(19)12-27-21(34)14-33-23-18(13-30-33)22(28-15-29-23)32-9-7-31(8-10-32)20-3-1-2-6-26-20/h1-6,11,13,15H,7-10,12,14H2,(H,27,34)
InChIKeyIPTCJBOTIUSACR-UHFFFAOYSA-N
MW480.94 g/mol
LogP2.66
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide (PubChem CID 53196736) has the molecular formula C23H22ClFN8O and a molecular weight of 480.94 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
PubChem CID53196736
Molecular FormulaC23H22ClFN8O
Molecular Weight480.94 g/mol
Exact Mass480.16
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
SMILESO=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)NCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN8O/c24-19-11-17(25)5-4-16(19)12-27-21(34)14-33-23-18(13-30-33)22(28-15-29-23)32-9-7-31(8-10-32)20-3-1-2-6-26-20/h1-6,11,13,15H,7-10,12,14H2,(H,27,34)
InChIKeyIPTCJBOTIUSACR-UHFFFAOYSA-N
XLogP2.66
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide (CID 53196736) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide is O=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is IPTCJBOTIUSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8O/c24-19-11-17(25)5-4-16(19)12-27-21(34)14-33-23-18(13-30-33)22(28-15-29-23)32-9-7-31(8-10-32)20-3-1-2-6-26-20/h1-6,11,13,15H,7-10,12,14H2,(H,27,34).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 480.94 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 53196736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).