methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate

C20H24ClN5O3 — CID 23498989

IUPACmethyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CC(=O)OC)nc12
InChIInChI=1S/C20H24ClN5O3/c1-5-6-14-18-19(26(2)25-14)20(24-16(23-18)10-17(27)29-4)22-11-12-7-8-15(28-3)13(21)9-12/h7-9H,5-6,10-11H2,1-4H3,(H,22,23,24)
InChIKeyQKIBXHIHIKTIRU-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.31
Rot. Bonds8

About methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate

methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate (PubChem CID 23498989) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate
PubChem CID23498989
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Namemethyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CC(=O)OC)nc12
InChIInChI=1S/C20H24ClN5O3/c1-5-6-14-18-19(26(2)25-14)20(24-16(23-18)10-17(27)29-4)22-11-12-7-8-15(28-3)13(21)9-12/h7-9H,5-6,10-11H2,1-4H3,(H,22,23,24)
InChIKeyQKIBXHIHIKTIRU-UHFFFAOYSA-N
XLogP3.31
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate with MolForge

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Related Compounds

methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
CID 23499018
ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate
CID 11408593
2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methyl-ethylamino]ethanol
CID 22060060
2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid
CID 67551658
7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid
CID 23499049
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 23499048
4-[7-[(3-chloro-4-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 23498990
5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid
CID 23499002
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499009
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate (CID 23498989) is methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CC(=O)OC)nc12.
What is the InChIKey of methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate?
The InChIKey is QKIBXHIHIKTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-5-6-14-18-19(26(2)25-14)20(24-16(23-18)10-17(27)29-4)22-11-12-7-8-15(28-3)13(21)9-12/h7-9H,5-6,10-11H2,1-4H3,(H,22,23,24).
What are the key properties of methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate?
methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate has a molecular weight of 417.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 23498989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).