3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C22H25N9O — CID 57413712

IUPAC3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1ccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1
InChIInChI=1S/C22H25N9O/c1-2-4-16(5-3-1)14-25-21-23-7-6-18(27-21)19-17-15-26-22(28-20(17)30-29-19)24-8-9-31-10-12-32-13-11-31/h1-7,15H,8-14H2,(H,23,25,27)(H2,24,26,28,29,30)
InChIKeyMBBFPWLJAUCSIW-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.17
Rot. Bonds8

About 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 57413712) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID57413712
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1ccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1
InChIInChI=1S/C22H25N9O/c1-2-4-16(5-3-1)14-25-21-23-7-6-18(27-21)19-17-15-26-22(28-20(17)30-29-19)24-8-9-31-10-12-32-13-11-31/h1-7,15H,8-14H2,(H,23,25,27)(H2,24,26,28,29,30)
InChIKeyMBBFPWLJAUCSIW-UHFFFAOYSA-N
XLogP2.17
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 57413712) is 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is c1ccc(CNc2nccc(-c3[nH]nc4nc(NCCN5CCOCC5)ncc34)n2)cc1.
What is the InChIKey of 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MBBFPWLJAUCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-2-4-16(5-3-1)14-25-21-23-7-6-18(27-21)19-17-15-26-22(28-20(17)30-29-19)24-8-9-31-10-12-32-13-11-31/h1-7,15H,8-14H2,(H,23,25,27)(H2,24,26,28,29,30).
What are the key properties of 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 431.50 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 57413712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).