N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C30H28N8O — CID 118721229

IUPACN-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C30H28N8O/c1-38(2)19-18-33-29-32-17-15-24(34-29)22-10-7-16-31-28(22)39-27-14-13-23(20-8-3-4-9-21(20)27)35-30-36-25-11-5-6-12-26(25)37-30/h3-17H,18-19H2,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyIUDPPAXWQBHYHO-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.08
Rot. Bonds9

About N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 118721229) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID118721229
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC NameN-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIInChI=1S/C30H28N8O/c1-38(2)19-18-33-29-32-17-15-24(34-29)22-10-7-16-31-28(22)39-27-14-13-23(20-8-3-4-9-21(20)27)35-30-36-25-11-5-6-12-26(25)37-30/h3-17H,18-19H2,1-2H3,(H,32,33,34)(H2,35,36,37)
InChIKeyIUDPPAXWQBHYHO-UHFFFAOYSA-N
XLogP6.08
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 118721229) is N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1.
What is the InChIKey of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IUDPPAXWQBHYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-38(2)19-18-33-29-32-17-15-24(34-29)22-10-7-16-31-28(22)39-27-14-13-23(20-8-3-4-9-21(20)27)35-30-36-25-11-5-6-12-26(25)37-30/h3-17H,18-19H2,1-2H3,(H,32,33,34)(H2,35,36,37).
What are the key properties of N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 516.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1H-benzimidazol-2-ylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118721229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).