6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C29H29N5 — CID 142937626

IUPAC6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1c(NC2CC23CCCCC3)nc2ccnn2c1Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C29H29N5/c1-21-27(32-25-20-29(25)17-6-3-7-18-29)33-26-16-19-30-34(26)28(21)31-24-14-12-23(13-15-24)11-10-22-8-4-2-5-9-22/h2,4-5,8-9,12-16,19,25,31H,3,6-7,17-18,20H2,1H3,(H,32,33)
InChIKeyUCJITHGNRSPBAK-UHFFFAOYSA-N
MW447.59 g/mol
LogP6.32
Rot. Bonds4

About 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 142937626) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID142937626
Molecular FormulaC29H29N5
Molecular Weight447.59 g/mol
Exact Mass447.24
IUPAC Name6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1c(NC2CC23CCCCC3)nc2ccnn2c1Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C29H29N5/c1-21-27(32-25-20-29(25)17-6-3-7-18-29)33-26-16-19-30-34(26)28(21)31-24-14-12-23(13-15-24)11-10-22-8-4-2-5-9-22/h2,4-5,8-9,12-16,19,25,31H,3,6-7,17-18,20H2,1H3,(H,32,33)
InChIKeyUCJITHGNRSPBAK-UHFFFAOYSA-N
XLogP6.32
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 24779675
CID 44629554
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CID 6539954
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CID 44159834
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CID 49867929
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CID 44159000
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 142937626) is 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is Cc1c(NC2CC23CCCCC3)nc2ccnn2c1Nc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is UCJITHGNRSPBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5/c1-21-27(32-25-20-29(25)17-6-3-7-18-29)33-26-16-19-30-34(26)28(21)31-24-14-12-23(13-15-24)11-10-22-8-4-2-5-9-22/h2,4-5,8-9,12-16,19,25,31H,3,6-7,17-18,20H2,1H3,(H,32,33).
What are the key properties of 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 447.59 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-N-[4-(2-phenylethynyl)phenyl]-5-N-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 142937626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).