1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

C36H39N7O2 — CID 57164479

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(C(c3ncccn3)N3CCNCC3)nc2)c2ccccc12
InChIInChI=1S/C36H39N7O2/c1-36(2,3)25-11-15-32(45-4)31(22-25)42-35(44)41-29-14-12-26(27-8-5-6-9-28(27)29)24-10-13-30(40-23-24)33(34-38-16-7-17-39-34)43-20-18-37-19-21-43/h5-17,22-23,33,37H,18-21H2,1-4H3,(H2,41,42,44)
InChIKeyCIYUOLDJZCGWQM-UHFFFAOYSA-N
MW601.76 g/mol
LogP6.64
Rot. Bonds7

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 57164479) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID57164479
Molecular FormulaC36H39N7O2
Molecular Weight601.76 g/mol
Exact Mass601.32
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(C(c3ncccn3)N3CCNCC3)nc2)c2ccccc12
InChIInChI=1S/C36H39N7O2/c1-36(2,3)25-11-15-32(45-4)31(22-25)42-35(44)41-29-14-12-26(27-8-5-6-9-28(27)29)24-10-13-30(40-23-24)33(34-38-16-7-17-39-34)43-20-18-37-19-21-43/h5-17,22-23,33,37H,18-21H2,1-4H3,(H2,41,42,44)
InChIKeyCIYUOLDJZCGWQM-UHFFFAOYSA-N
XLogP6.64
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (CID 57164479) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(C(c3ncccn3)N3CCNCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is CIYUOLDJZCGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-36(2,3)25-11-15-32(45-4)31(22-25)42-35(44)41-29-14-12-26(27-8-5-6-9-28(27)29)24-10-13-30(40-23-24)33(34-38-16-7-17-39-34)43-20-18-37-19-21-43/h5-17,22-23,33,37H,18-21H2,1-4H3,(H2,41,42,44).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 601.76 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[piperazin-1-yl(pyrimidin-2-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 57164479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).