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

C28H21N7 — CID 59473018

IUPAC1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H21N7/c29-28(12-13-28)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)17-22-23(32-24)11-16-35-26(22)33-34-27(35)25-30-14-4-15-31-25/h1-11,14-17H,12-13,29H2
InChIKeyINKMHUPDZPURII-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.02
Rot. Bonds4

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

1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine (PubChem CID 59473018) has the molecular formula C28H21N7 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine
PubChem CID59473018
Molecular FormulaC28H21N7
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Name1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H21N7/c29-28(12-13-28)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)17-22-23(32-24)11-16-35-26(22)33-34-27(35)25-30-14-4-15-31-25/h1-11,14-17H,12-13,29H2
InChIKeyINKMHUPDZPURII-UHFFFAOYSA-N
XLogP5.02
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine (CID 59473018) is 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine is NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine?
The InChIKey is INKMHUPDZPURII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7/c29-28(12-13-28)20-9-7-19(8-10-20)24-21(18-5-2-1-3-6-18)17-22-23(32-24)11-16-35-26(22)33-34-27(35)25-30-14-4-15-31-25/h1-11,14-17H,12-13,29H2.
What are the key properties of 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine?
1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine has a molecular weight of 455.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 59473018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).