N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide

C19H30N6OS — CID 16902100

IUPACN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1
InChIInChI=1S/C19H30N6OS/c1-4-27-19-23-16(22-13(2)3)15-12-21-25(17(15)24-19)11-10-20-18(26)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3,(H,20,26)(H,22,23,24)
InChIKeySZQQAANFFFTWMI-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.46
Rot. Bonds8

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

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 16902100) has the molecular formula C19H30N6OS and a molecular weight of 390.56 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID16902100
Molecular FormulaC19H30N6OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1
InChIInChI=1S/C19H30N6OS/c1-4-27-19-23-16(22-13(2)3)15-12-21-25(17(15)24-19)11-10-20-18(26)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3,(H,20,26)(H,22,23,24)
InChIKeySZQQAANFFFTWMI-UHFFFAOYSA-N
XLogP3.46
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (CID 16902100) is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is SZQQAANFFFTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6OS/c1-4-27-19-23-16(22-13(2)3)15-12-21-25(17(15)24-19)11-10-20-18(26)14-8-6-5-7-9-14/h12-14H,4-11H2,1-3H3,(H,20,26)(H,22,23,24).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 390.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 16902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).