N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

C32H30N8O — CID 118721233

IUPACN-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCN1CCCC(Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)C1
InChIInChI=1S/C32H30N8O/c1-40-19-7-8-21(20-40)35-31-34-18-16-26(36-31)24-11-6-17-33-30(24)41-29-15-14-25(22-9-2-3-10-23(22)29)37-32-38-27-12-4-5-13-28(27)39-32/h2-6,9-18,21H,7-8,19-20H2,1H3,(H,34,35,36)(H2,37,38,39)
InChIKeyNPDBZGWDNRJYIQ-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.61
Rot. Bonds7

About N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine

N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 118721233) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
PubChem CID118721233
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC NameN-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
SMILESCN1CCCC(Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)C1
InChIInChI=1S/C32H30N8O/c1-40-19-7-8-21(20-40)35-31-34-18-16-26(36-31)24-11-6-17-33-30(24)41-29-15-14-25(22-9-2-3-10-23(22)29)37-32-38-27-12-4-5-13-28(27)39-32/h2-6,9-18,21H,7-8,19-20H2,1H3,(H,34,35,36)(H2,37,38,39)
InChIKeyNPDBZGWDNRJYIQ-UHFFFAOYSA-N
XLogP6.61
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 118721233) is N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is CN1CCCC(Nc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)C1.
What is the InChIKey of N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is NPDBZGWDNRJYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O/c1-40-19-7-8-21(20-40)35-31-34-18-16-26(36-31)24-11-6-17-33-30(24)41-29-15-14-25(22-9-2-3-10-23(22)29)37-32-38-27-12-4-5-13-28(27)39-32/h2-6,9-18,21H,7-8,19-20H2,1H3,(H,34,35,36)(H2,37,38,39).
What are the key properties of N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 542.65 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 118721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).