methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate

C23H20ClFN6O3 — CID 59460696

IUPACmethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1C
InChIInChI=1S/C23H20ClFN6O3/c1-12-7-13(3-5-15(12)23(33)34-2)9-26-21-19-18(30-31-21)20(29-11-28-19)22(32)27-10-14-4-6-17(25)16(24)8-14/h3-8,11H,9-10H2,1-2H3,(H,27,32)(H2,26,30,31)
InChIKeyHWDDFKPEZBHTDO-UHFFFAOYSA-N
MW482.90 g/mol
LogP3.78
Rot. Bonds7

About methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate

methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate (PubChem CID 59460696) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate
PubChem CID59460696
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Namemethyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1C
InChIInChI=1S/C23H20ClFN6O3/c1-12-7-13(3-5-15(12)23(33)34-2)9-26-21-19-18(30-31-21)20(29-11-28-19)22(32)27-10-14-4-6-17(25)16(24)8-14/h3-8,11H,9-10H2,1-2H3,(H,27,32)(H2,26,30,31)
InChIKeyHWDDFKPEZBHTDO-UHFFFAOYSA-N
XLogP3.78
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate (CID 59460696) is methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate is COC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1C.
What is the InChIKey of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate?
The InChIKey is HWDDFKPEZBHTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-12-7-13(3-5-15(12)23(33)34-2)9-26-21-19-18(30-31-21)20(29-11-28-19)22(32)27-10-14-4-6-17(25)16(24)8-14/h3-8,11H,9-10H2,1-2H3,(H,27,32)(H2,26,30,31).
What are the key properties of methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate?
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate has a molecular weight of 482.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]-2-methylbenzoate is sourced from PubChem (CID 59460696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).