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

C23H30ClN5O3 — CID 23499018

IUPACmethyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CCCCC(=O)OC)nc12
InChIInChI=1S/C23H30ClN5O3/c1-5-8-17-21-22(29(2)28-17)23(25-14-15-11-12-18(31-3)16(24)13-15)27-19(26-21)9-6-7-10-20(30)32-4/h11-13H,5-10,14H2,1-4H3,(H,25,26,27)
InChIKeyJMIFCQFTLYNXAG-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.48
Rot. Bonds11

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

methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate (PubChem CID 23499018) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
PubChem CID23499018
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Namemethyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate
SMILESCCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CCCCC(=O)OC)nc12
InChIInChI=1S/C23H30ClN5O3/c1-5-8-17-21-22(29(2)28-17)23(25-14-15-11-12-18(31-3)16(24)13-15)27-19(26-21)9-6-7-10-20(30)32-4/h11-13H,5-10,14H2,1-4H3,(H,25,26,27)
InChIKeyJMIFCQFTLYNXAG-UHFFFAOYSA-N
XLogP4.48
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
7-[7-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]heptanoic acid
CID 23499049
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
4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499051
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-ethyl-3-methylpyrazolo[4,5-d]pyrimidin-5-yl]butanoic acid
CID 23499009
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
7-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]heptanoic acid
CID 18378891
4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
CID 18378875
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904

Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate?
The IUPAC name of methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate (CID 23499018) is methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate.
What is the SMILES notation for methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate?
The canonical SMILES for methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(CCCCC(=O)OC)nc12.
What is the InChIKey of methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate?
The InChIKey is JMIFCQFTLYNXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-5-8-17-21-22(29(2)28-17)23(25-14-15-11-12-18(31-3)16(24)13-15)27-19(26-21)9-6-7-10-20(30)32-4/h11-13H,5-10,14H2,1-4H3,(H,25,26,27).
What are the key properties of methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate?
methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate has a molecular weight of 459.98 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoate is sourced from PubChem (CID 23499018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).