3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

C29H21F2N7 — CID 44555981

IUPAC3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1
InChIInChI=1S/C29H21F2N7/c30-29(31)16-28(32,17-29)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(35-24)11-14-38-26(22)36-37-27(38)25-33-12-4-13-34-25/h1-15H,16-17,32H2
InChIKeyMTTZHBRGIVRLBB-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.65
Rot. Bonds4

About 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (PubChem CID 44555981) has the molecular formula C29H21F2N7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
PubChem CID44555981
Molecular FormulaC29H21F2N7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1
InChIInChI=1S/C29H21F2N7/c30-29(31)16-28(32,17-29)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(35-24)11-14-38-26(22)36-37-27(38)25-33-12-4-13-34-25/h1-15H,16-17,32H2
InChIKeyMTTZHBRGIVRLBB-UHFFFAOYSA-N
XLogP5.65
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (CID 44555981) is 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The InChIKey is MTTZHBRGIVRLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N7/c30-29(31)16-28(32,17-29)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)15-22-23(35-24)11-14-38-26(22)36-37-27(38)25-33-12-4-13-34-25/h1-15H,16-17,32H2.
What are the key properties of 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine has a molecular weight of 505.53 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 44555981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).