2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C19H23ClN6O2S — CID 16900998

IUPAC2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C19H23ClN6O2S/c1-12(2)23-17-15-10-22-26(18(15)25-19(24-17)29-3)9-8-21-16(27)11-28-14-6-4-13(20)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyKDCFFCAIVPPRCS-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.22
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16900998) has the molecular formula C19H23ClN6O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16900998
Molecular FormulaC19H23ClN6O2S
Molecular Weight434.95 g/mol
Exact Mass434.13
IUPAC Name2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C19H23ClN6O2S/c1-12(2)23-17-15-10-22-26(18(15)25-19(24-17)29-3)9-8-21-16(27)11-28-14-6-4-13(20)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyKDCFFCAIVPPRCS-UHFFFAOYSA-N
XLogP3.22
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16900998) is 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is KDCFFCAIVPPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2S/c1-12(2)23-17-15-10-22-26(18(15)25-19(24-17)29-3)9-8-21-16(27)11-28-14-6-4-13(20)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,27)(H,23,24,25).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 434.95 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16900998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).