2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile

C24H15N9O — CID 22347377

IUPAC2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-n1nc(-c2ccc(Nc3nc4ccccc4o3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H15N9O/c25-12-15-4-3-11-27-22(15)33-23-19(21(26)28-13-29-23)20(32-33)14-7-9-16(10-8-14)30-24-31-17-5-1-2-6-18(17)34-24/h1-11,13H,(H,30,31)(H2,26,28,29)
InChIKeyAMBYPXXZJWKOAT-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.22
Rot. Bonds4

About 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile

2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile (PubChem CID 22347377) has the molecular formula C24H15N9O and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
PubChem CID22347377
Molecular FormulaC24H15N9O
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1-n1nc(-c2ccc(Nc3nc4ccccc4o3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H15N9O/c25-12-15-4-3-11-27-22(15)33-23-19(21(26)28-13-29-23)20(32-33)14-7-9-16(10-8-14)30-24-31-17-5-1-2-6-18(17)34-24/h1-11,13H,(H,30,31)(H2,26,28,29)
InChIKeyAMBYPXXZJWKOAT-UHFFFAOYSA-N
XLogP4.22
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile (CID 22347377) is 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1-n1nc(-c2ccc(Nc3nc4ccccc4o3)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AMBYPXXZJWKOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N9O/c25-12-15-4-3-11-27-22(15)33-23-19(21(26)28-13-29-23)20(32-33)14-7-9-16(10-8-14)30-24-31-17-5-1-2-6-18(17)34-24/h1-11,13H,(H,30,31)(H2,26,28,29).
What are the key properties of 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile?
2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 445.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 22347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).