6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C23H27N9O2 — CID 168863446

IUPAC6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2nc(NCc3ccc4c(c3)NCCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIInChI=1S/C23H27N9O2/c1-14-10-20(31-30-14)27-21-17-13-26-32(16-4-7-33-8-5-16)22(17)29-23(28-21)25-12-15-2-3-19-18(11-15)24-6-9-34-19/h2-3,10-11,13,16,24H,4-9,12H2,1H3,(H3,25,27,28,29,30,31)
InChIKeyJSOUIKBLVROWRO-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.37
Rot. Bonds6

About 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 168863446) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID168863446
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2nc(NCc3ccc4c(c3)NCCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIInChI=1S/C23H27N9O2/c1-14-10-20(31-30-14)27-21-17-13-26-32(16-4-7-33-8-5-16)22(17)29-23(28-21)25-12-15-2-3-19-18(11-15)24-6-9-34-19/h2-3,10-11,13,16,24H,4-9,12H2,1H3,(H3,25,27,28,29,30,31)
InChIKeyJSOUIKBLVROWRO-UHFFFAOYSA-N
XLogP3.37
TPSA126.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 168863446) is 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2nc(NCc3ccc4c(c3)NCCO4)nc3c2cnn3C2CCOCC2)n[nH]1.
What is the InChIKey of 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JSOUIKBLVROWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-14-10-20(31-30-14)27-21-17-13-26-32(16-4-7-33-8-5-16)22(17)29-23(28-21)25-12-15-2-3-19-18(11-15)24-6-9-34-19/h2-3,10-11,13,16,24H,4-9,12H2,1H3,(H3,25,27,28,29,30,31).
What are the key properties of 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 461.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 168863446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).