1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine

C22H27N9O — CID 71487282

IUPAC1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1nn(C)c2nc(NCCc3nc(-c4ccccc4)nn3C)nc(N3CCOCC3)c12
InChIInChI=1S/C22H27N9O/c1-15-18-20(30(3)27-15)25-22(26-21(18)31-11-13-32-14-12-31)23-10-9-17-24-19(28-29(17)2)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,23,25,26)
InChIKeyNNJBDUXEBZINQT-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.96
Rot. Bonds6

About 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine

1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 71487282) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID71487282
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1nn(C)c2nc(NCCc3nc(-c4ccccc4)nn3C)nc(N3CCOCC3)c12
InChIInChI=1S/C22H27N9O/c1-15-18-20(30(3)27-15)25-22(26-21(18)31-11-13-32-14-12-31)23-10-9-17-24-19(28-29(17)2)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,23,25,26)
InChIKeyNNJBDUXEBZINQT-UHFFFAOYSA-N
XLogP1.96
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine (CID 71487282) is 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine is Cc1nn(C)c2nc(NCCc3nc(-c4ccccc4)nn3C)nc(N3CCOCC3)c12.
What is the InChIKey of 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is NNJBDUXEBZINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c1-15-18-20(30(3)27-15)25-22(26-21(18)31-11-13-32-14-12-31)23-10-9-17-24-19(28-29(17)2)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,23,25,26).
What are the key properties of 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine?
1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 433.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 71487282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).