N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

C26H29F3N8O — CID 10052597

IUPACN-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(CCCNCCN2CCOCC2)cc(Nc2[nH]nc3ncccc23)n1
InChIInChI=1S/C26H29F3N8O/c27-26(28,29)21-8-2-1-6-19(21)24-32-18(5-3-9-30-11-12-37-13-15-38-16-14-37)17-22(33-24)34-25-20-7-4-10-31-23(20)35-36-25/h1-2,4,6-8,10,17,30H,3,5,9,11-16H2,(H2,31,32,33,34,35,36)
InChIKeyMUBOSTJZIOOLPW-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.03
Rot. Bonds10

About N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 10052597) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID10052597
Molecular FormulaC26H29F3N8O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC NameN-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(CCCNCCN2CCOCC2)cc(Nc2[nH]nc3ncccc23)n1
InChIInChI=1S/C26H29F3N8O/c27-26(28,29)21-8-2-1-6-19(21)24-32-18(5-3-9-30-11-12-37-13-15-38-16-14-37)17-22(33-24)34-25-20-7-4-10-31-23(20)35-36-25/h1-2,4,6-8,10,17,30H,3,5,9,11-16H2,(H2,31,32,33,34,35,36)
InChIKeyMUBOSTJZIOOLPW-UHFFFAOYSA-N
XLogP4.03
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 10052597) is N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is FC(F)(F)c1ccccc1-c1nc(CCCNCCN2CCOCC2)cc(Nc2[nH]nc3ncccc23)n1.
What is the InChIKey of N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is MUBOSTJZIOOLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c27-26(28,29)21-8-2-1-6-19(21)24-32-18(5-3-9-30-11-12-37-13-15-38-16-14-37)17-22(33-24)34-25-20-7-4-10-31-23(20)35-36-25/h1-2,4,6-8,10,17,30H,3,5,9,11-16H2,(H2,31,32,33,34,35,36).
What are the key properties of N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 526.57 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 10052597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).