N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C19H28N8O2S — CID 45497708

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cn(C)nc3OC)c2n1
InChIInChI=1S/C19H28N8O2S/c1-6-30-19-23-15(21-9-12(2)3)13-10-22-27(16(13)24-19)8-7-20-17(28)14-11-26(4)25-18(14)29-5/h10-12H,6-9H2,1-5H3,(H,20,28)(H,21,23,24)
InChIKeyIZBYAUDAHRVCSA-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.18
Rot. Bonds10

About N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 45497708) has the molecular formula C19H28N8O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID45497708
Molecular FormulaC19H28N8O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cn(C)nc3OC)c2n1
InChIInChI=1S/C19H28N8O2S/c1-6-30-19-23-15(21-9-12(2)3)13-10-22-27(16(13)24-19)8-7-20-17(28)14-11-26(4)25-18(14)29-5/h10-12H,6-9H2,1-5H3,(H,20,28)(H,21,23,24)
InChIKeyIZBYAUDAHRVCSA-UHFFFAOYSA-N
XLogP2.18
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 45497708) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cn(C)nc3OC)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is IZBYAUDAHRVCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O2S/c1-6-30-19-23-15(21-9-12(2)3)13-10-22-27(16(13)24-19)8-7-20-17(28)14-11-26(4)25-18(14)29-5/h10-12H,6-9H2,1-5H3,(H,20,28)(H,21,23,24).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 45497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).