6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

C27H24N10O — CID 58515102

IUPAC6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C27H24N10O/c28-24-22-23(17-5-6-21-18(12-17)13-30-27(29)34-21)35-37(26(22)32-15-31-24)14-19-11-16-3-1-2-4-20(16)33-25(19)36-7-9-38-10-8-36/h1-6,11-13,15H,7-10,14H2,(H2,28,31,32)(H2,29,30,34)
InChIKeyFCXAOIXQFWWVHY-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.03
Rot. Bonds4

About 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (PubChem CID 58515102) has the molecular formula C27H24N10O and a molecular weight of 504.56 g/mol. Its IUPAC name is 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
PubChem CID58515102
Molecular FormulaC27H24N10O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C27H24N10O/c28-24-22-23(17-5-6-21-18(12-17)13-30-27(29)34-21)35-37(26(22)32-15-31-24)14-19-11-16-3-1-2-4-20(16)33-25(19)36-7-9-38-10-8-36/h1-6,11-13,15H,7-10,14H2,(H2,28,31,32)(H2,29,30,34)
InChIKeyFCXAOIXQFWWVHY-UHFFFAOYSA-N
XLogP3.03
TPSA146.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The IUPAC name of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (CID 58515102) is 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is Nc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4N4CCOCC4)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The InChIKey is FCXAOIXQFWWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10O/c28-24-22-23(17-5-6-21-18(12-17)13-30-27(29)34-21)35-37(26(22)32-15-31-24)14-19-11-16-3-1-2-4-20(16)33-25(19)36-7-9-38-10-8-36/h1-6,11-13,15H,7-10,14H2,(H2,28,31,32)(H2,29,30,34).
What are the key properties of 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine has a molecular weight of 504.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 58515102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).