6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H40ClN5O6S — CID 176955480

IUPAC6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCOCCOCCOCCOCCS(=O)CC(Nc1nc(Cl)nc2c1cnn2C1CCC(CC)O1)c1ccccc1
InChIInChI=1S/C30H40ClN5O6S/c1-3-12-38-13-14-39-15-16-40-17-18-41-19-20-43(37)22-26(23-8-6-5-7-9-23)33-28-25-21-32-36(29(25)35-30(31)34-28)27-11-10-24(4-2)42-27/h1,5-9,21,24,26-27H,4,10-20,22H2,2H3,(H,33,34,35)
InChIKeyHRWYECMLNPTLAK-UHFFFAOYSA-N
MW634.20 g/mol
LogP4.17
Rot. Bonds20

About 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 176955480) has the molecular formula C30H40ClN5O6S and a molecular weight of 634.20 g/mol. Its IUPAC name is 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID176955480
Molecular FormulaC30H40ClN5O6S
Molecular Weight634.20 g/mol
Exact Mass633.24
IUPAC Name6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCOCCOCCOCCOCCS(=O)CC(Nc1nc(Cl)nc2c1cnn2C1CCC(CC)O1)c1ccccc1
InChIInChI=1S/C30H40ClN5O6S/c1-3-12-38-13-14-39-15-16-40-17-18-41-19-20-43(37)22-26(23-8-6-5-7-9-23)33-28-25-21-32-36(29(25)35-30(31)34-28)27-11-10-24(4-2)42-27/h1,5-9,21,24,26-27H,4,10-20,22H2,2H3,(H,33,34,35)
InChIKeyHRWYECMLNPTLAK-UHFFFAOYSA-N
XLogP4.17
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 176955480) is 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is C#CCOCCOCCOCCOCCS(=O)CC(Nc1nc(Cl)nc2c1cnn2C1CCC(CC)O1)c1ccccc1.
What is the InChIKey of 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HRWYECMLNPTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O6S/c1-3-12-38-13-14-39-15-16-40-17-18-41-19-20-43(37)22-26(23-8-6-5-7-9-23)33-28-25-21-32-36(29(25)35-30(31)34-28)27-11-10-24(4-2)42-27/h1,5-9,21,24,26-27H,4,10-20,22H2,2H3,(H,33,34,35).
What are the key properties of 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 634.20 g/mol, XLogP of 4.17, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176955480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).