2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one

C27H25F2N7O3 — CID 172703021

IUPAC2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one
SMILESCC(C)(O)Cn1cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIInChI=1S/C27H25F2N7O3/c1-27(2,38)14-35-13-16-11-15(3-10-20(16)34-35)22-24(37)36(18-6-8-19(9-7-18)39-25(28)29)23-21(32-22)12-30-26(33-23)31-17-4-5-17/h3,6-13,17,25,38H,4-5,14H2,1-2H3,(H,30,31,33)
InChIKeyDFFZLXBNLDVQQG-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.14
Rot. Bonds8

About 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one

2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one (PubChem CID 172703021) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one
PubChem CID172703021
Molecular FormulaC27H25F2N7O3
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Name2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one
SMILESCC(C)(O)Cn1cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIInChI=1S/C27H25F2N7O3/c1-27(2,38)14-35-13-16-11-15(3-10-20(16)34-35)22-24(37)36(18-6-8-19(9-7-18)39-25(28)29)23-21(32-22)12-30-26(33-23)31-17-4-5-17/h3,6-13,17,25,38H,4-5,14H2,1-2H3,(H,30,31,33)
InChIKeyDFFZLXBNLDVQQG-UHFFFAOYSA-N
XLogP4.14
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one?
The IUPAC name of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one (CID 172703021) is 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one.
What is the SMILES notation for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one?
The canonical SMILES for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one is CC(C)(O)Cn1cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1.
What is the InChIKey of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one?
The InChIKey is DFFZLXBNLDVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-27(2,38)14-35-13-16-11-15(3-10-20(16)34-35)22-24(37)36(18-6-8-19(9-7-18)39-25(28)29)23-21(32-22)12-30-26(33-23)31-17-4-5-17/h3,6-13,17,25,38H,4-5,14H2,1-2H3,(H,30,31,33).
What are the key properties of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one?
2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one has a molecular weight of 533.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]pteridin-7-one is sourced from PubChem (CID 172703021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).