1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea

C29H29N5O3 — CID 10185154

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2cnc3c(c2)NC(=O)CN3)c2ccccc12
InChIInChI=1S/C29H29N5O3/c1-29(2,3)18-9-12-25(37-4)23(14-18)34-28(36)33-22-11-10-19(20-7-5-6-8-21(20)22)17-13-24-27(30-15-17)31-16-26(35)32-24/h5-15H,16H2,1-4H3,(H,30,31)(H,32,35)(H2,33,34,36)
InChIKeyRGIRAMBPYYWIFF-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.22
Rot. Bonds4

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea (PubChem CID 10185154) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea
PubChem CID10185154
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2cnc3c(c2)NC(=O)CN3)c2ccccc12
InChIInChI=1S/C29H29N5O3/c1-29(2,3)18-9-12-25(37-4)23(14-18)34-28(36)33-22-11-10-19(20-7-5-6-8-21(20)22)17-13-24-27(30-15-17)31-16-26(35)32-24/h5-15H,16H2,1-4H3,(H,30,31)(H,32,35)(H2,33,34,36)
InChIKeyRGIRAMBPYYWIFF-UHFFFAOYSA-N
XLogP6.22
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
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4-[4-[(5-tert-butyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxypyrimidine-2-carboxylic acid
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CID 91068032

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea (CID 10185154) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2cnc3c(c2)NC(=O)CN3)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea?
The InChIKey is RGIRAMBPYYWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2,3)18-9-12-25(37-4)23(14-18)34-28(36)33-22-11-10-19(20-7-5-6-8-21(20)22)17-13-24-27(30-15-17)31-16-26(35)32-24/h5-15H,16H2,1-4H3,(H,30,31)(H,32,35)(H2,33,34,36).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea has a molecular weight of 495.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-7-yl)naphthalen-1-yl]urea is sourced from PubChem (CID 10185154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).