1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C21H29N7 — CID 156634777

IUPAC1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C21H29N7/c1-8-9-17-19-20(28(7)27-17)21(22-12(2)3)26-18(25-19)11-10-16-15(6)23-13(4)14(5)24-16/h10-12H,8-9H2,1-7H3,(H,22,25,26)/b11-10+
InChIKeyHITADKNJOVXXOH-ZHACJKMWSA-N
MW379.51 g/mol
LogP4.02
Rot. Bonds6

About 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 156634777) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID156634777
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C21H29N7/c1-8-9-17-19-20(28(7)27-17)21(22-12(2)3)26-18(25-19)11-10-16-15(6)23-13(4)14(5)24-16/h10-12H,8-9H2,1-7H3,(H,22,25,26)/b11-10+
InChIKeyHITADKNJOVXXOH-ZHACJKMWSA-N
XLogP4.02
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 156634777) is 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3nc(C)c(C)nc3C)nc12.
What is the InChIKey of 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HITADKNJOVXXOH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H29N7/c1-8-9-17-19-20(28(7)27-17)21(22-12(2)3)26-18(25-19)11-10-16-15(6)23-13(4)14(5)24-16/h10-12H,8-9H2,1-7H3,(H,22,25,26)/b11-10+.
What are the key properties of 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 379.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-propan-2-yl-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 156634777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).