4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid

C22H18ClFN6O3 — CID 59461864

IUPAC4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
SMILESCn1nc(NCc2ccc(C(=O)O)cc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C22H18ClFN6O3/c1-30-19-17(20(29-30)25-9-12-2-5-14(6-3-12)22(32)33)27-11-28-18(19)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,25,29)(H,26,31)(H,32,33)
InChIKeyIVVUNIFYTVQGRV-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.40
Rot. Bonds7

About 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid

4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid (PubChem CID 59461864) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
PubChem CID59461864
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
SMILESCn1nc(NCc2ccc(C(=O)O)cc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C22H18ClFN6O3/c1-30-19-17(20(29-30)25-9-12-2-5-14(6-3-12)22(32)33)27-11-28-18(19)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,25,29)(H,26,31)(H,32,33)
InChIKeyIVVUNIFYTVQGRV-UHFFFAOYSA-N
XLogP3.40
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91046818
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid (CID 59461864) is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid is Cn1nc(NCc2ccc(C(=O)O)cc2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is IVVUNIFYTVQGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-30-19-17(20(29-30)25-9-12-2-5-14(6-3-12)22(32)33)27-11-28-18(19)21(31)26-10-13-4-7-16(24)15(23)8-13/h2-8,11H,9-10H2,1H3,(H,25,29)(H,26,31)(H,32,33).
What are the key properties of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 468.88 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 59461864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).