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

C22H28ClN5O4 — CID 11408593

IUPACethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(COCC(=O)OCC)nc12
InChIInChI=1S/C22H28ClN5O4/c1-5-7-16-20-21(28(3)27-16)22(24-11-14-8-9-17(30-4)15(23)10-14)26-18(25-20)12-31-13-19(29)32-6-2/h8-10H,5-7,11-13H2,1-4H3,(H,24,25,26)
InChIKeyIXKHAOWUVSBGRT-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.67
Rot. Bonds11

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

ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate (PubChem CID 11408593) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate
PubChem CID11408593
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Nameethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(COCC(=O)OCC)nc12
InChIInChI=1S/C22H28ClN5O4/c1-5-7-16-20-21(28(3)27-16)22(24-11-14-8-9-17(30-4)15(23)10-14)26-18(25-20)12-31-13-19(29)32-6-2/h8-10H,5-7,11-13H2,1-4H3,(H,24,25,26)
InChIKeyIXKHAOWUVSBGRT-UHFFFAOYSA-N
XLogP3.67
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]acetate
CID 23498989
methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
CID 23499018
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
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
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-ethoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 23498990
4-[7-[(3,4-dichlorophenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 23499048
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
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate (CID 11408593) is ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(COCC(=O)OCC)nc12.
What is the InChIKey of ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate?
The InChIKey is IXKHAOWUVSBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-5-7-16-20-21(28(3)27-16)22(24-11-14-8-9-17(30-4)15(23)10-14)26-18(25-20)12-31-13-19(29)32-6-2/h8-10H,5-7,11-13H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate?
ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate has a molecular weight of 461.95 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]methoxy]acetate is sourced from PubChem (CID 11408593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).