N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine

C33H28ClFN8 — CID 146662072

IUPACN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine
SMILESFc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)cc2n1
InChIInChI=1S/C33H28ClFN8/c34-23-6-8-27(35)26(16-23)32-33(39-21-38-32)29-10-9-28-30(41-29)17-24(18-36-28)40-31-11-7-25(19-37-31)43-14-12-42(13-15-43)20-22-4-2-1-3-5-22/h1-11,16-19,21H,12-15,20H2,(H,37,40)(H,38,39)
InChIKeyFNXKYZSTTMDFAR-UHFFFAOYSA-N
MW591.09 g/mol
LogP6.94
Rot. Bonds7

About N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine

N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine (PubChem CID 146662072) has the molecular formula C33H28ClFN8 and a molecular weight of 591.09 g/mol. Its IUPAC name is N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine.

Molecular Properties

Compound NameN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine
PubChem CID146662072
Molecular FormulaC33H28ClFN8
Molecular Weight591.09 g/mol
Exact Mass590.21
IUPAC NameN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine
SMILESFc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)cc2n1
InChIInChI=1S/C33H28ClFN8/c34-23-6-8-27(35)26(16-23)32-33(39-21-38-32)29-10-9-28-30(41-29)17-24(18-36-28)40-31-11-7-25(19-37-31)43-14-12-42(13-15-43)20-22-4-2-1-3-5-22/h1-11,16-19,21H,12-15,20H2,(H,37,40)(H,38,39)
InChIKeyFNXKYZSTTMDFAR-UHFFFAOYSA-N
XLogP6.94
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine?
The IUPAC name of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine (CID 146662072) is N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine.
What is the SMILES notation for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine?
The canonical SMILES for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine is Fc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cn3)cc2n1.
What is the InChIKey of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine?
The InChIKey is FNXKYZSTTMDFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN8/c34-23-6-8-27(35)26(16-23)32-33(39-21-38-32)29-10-9-28-30(41-29)17-24(18-36-28)40-31-11-7-25(19-37-31)43-14-12-42(13-15-43)20-22-4-2-1-3-5-22/h1-11,16-19,21H,12-15,20H2,(H,37,40)(H,38,39).
What are the key properties of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine?
N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine has a molecular weight of 591.09 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-amine is sourced from PubChem (CID 146662072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).