N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C24H30ClN5O5 — CID 176955642

IUPACN-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC#CCOCCOCCOCCOCCN(Cc1ccccc1Cl)c1nc(OC)nc2[nH]ncc12
InChIInChI=1S/C24H30ClN5O5/c1-3-9-32-11-13-34-15-16-35-14-12-33-10-8-30(18-19-6-4-5-7-21(19)25)23-20-17-26-29-22(20)27-24(28-23)31-2/h1,4-7,17H,8-16,18H2,2H3,(H,26,27,28,29)
InChIKeyMLWQCVUQGZPKIU-UHFFFAOYSA-N
MW503.99 g/mol
LogP2.72
Rot. Bonds17

About N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 176955642) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID176955642
Molecular FormulaC24H30ClN5O5
Molecular Weight503.99 g/mol
Exact Mass503.19
IUPAC NameN-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC#CCOCCOCCOCCOCCN(Cc1ccccc1Cl)c1nc(OC)nc2[nH]ncc12
InChIInChI=1S/C24H30ClN5O5/c1-3-9-32-11-13-34-15-16-35-14-12-33-10-8-30(18-19-6-4-5-7-21(19)25)23-20-17-26-29-22(20)27-24(28-23)31-2/h1,4-7,17H,8-16,18H2,2H3,(H,26,27,28,29)
InChIKeyMLWQCVUQGZPKIU-UHFFFAOYSA-N
XLogP2.72
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-2-(4-chloro-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135418256
5-Butyl-2-(3-chloro-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135738640
5-Butyl-2-(2-chloro-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135738644
1-(4-chlorobenzyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1542100
4-[1-[(4-Chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 929887
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 8071826
1-(2-chlorobenzyl)-N-(2-methoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 8071828
1-(4-chlorobenzyl)-N-(2-methoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1784167
4-N-[(3-chlorophenyl)methyl]-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 16028118
N4-[(3-Chlorophenyl)methyl]-N6-(3-methoxypropyl)-1-methyl-1H-pyrazolo[3,4-D]pyrimidine-4,6-diamine
CID 16028120
4-N-[(2,4-dichlorophenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 39834482
2-[(4-{[(2-Chlorophenyl)methyl]amino}-1-methyl-1H-pyrazolo[3,4-D]pyrimidin-6-YL)amino]ethan-1-OL
CID 16028092

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 176955642) is N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is C#CCOCCOCCOCCOCCN(Cc1ccccc1Cl)c1nc(OC)nc2[nH]ncc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is MLWQCVUQGZPKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c1-3-9-32-11-13-34-15-16-35-14-12-33-10-8-30(18-19-6-4-5-7-21(19)25)23-20-17-26-29-22(20)27-24(28-23)31-2/h1,4-7,17H,8-16,18H2,2H3,(H,26,27,28,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 503.99 g/mol, XLogP of 2.72, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-methoxy-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176955642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).