1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C41H44N10O3 — CID 118309273

IUPAC1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCN(C)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H44N10O3/c1-4-5-8-30-24-39(51(48-30)31-13-11-28(2)12-14-31)47-41(53)45-34-15-16-36(33-10-7-6-9-32(33)34)54-27-29-17-18-42-37(23-29)46-38-26-43-35(25-44-38)40(52)50-21-19-49(3)20-22-50/h6-7,9-18,23-26H,4-5,8,19-22,27H2,1-3H3,(H,42,44,46)(H2,45,47,53)
InChIKeyUCNYKOCLQLWWHR-UHFFFAOYSA-N
MW724.87 g/mol
LogP7.22
Rot. Bonds12

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309273) has the molecular formula C41H44N10O3 and a molecular weight of 724.87 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
PubChem CID118309273
Molecular FormulaC41H44N10O3
Molecular Weight724.87 g/mol
Exact Mass724.36
IUPAC Name1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCN(C)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C41H44N10O3/c1-4-5-8-30-24-39(51(48-30)31-13-11-28(2)12-14-31)47-41(53)45-34-15-16-36(33-10-7-6-9-32(33)34)54-27-29-17-18-42-37(23-29)46-38-26-43-35(25-44-38)40(52)50-21-19-49(3)20-22-50/h6-7,9-18,23-26H,4-5,8,19-22,27H2,1-3H3,(H,42,44,46)(H2,45,47,53)
InChIKeyUCNYKOCLQLWWHR-UHFFFAOYSA-N
XLogP7.22
TPSA142.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea with MolForge

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Related Compounds

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309234
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 134468768
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
CID 71260579
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309353
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxypropanamide
CID 143967329
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118317589
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118316958
1-[3-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309293
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118317615
1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309247
5-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]amino]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazine-2-carboxamide
CID 118317444
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309273) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5CCN(C)CC5)cn4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
The InChIKey is UCNYKOCLQLWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N10O3/c1-4-5-8-30-24-39(51(48-30)31-13-11-28(2)12-14-31)47-41(53)45-34-15-16-36(33-10-7-6-9-32(33)34)54-27-29-17-18-42-37(23-29)46-38-26-43-35(25-44-38)40(52)50-21-19-49(3)20-22-50/h6-7,9-18,23-26H,4-5,8,19-22,27H2,1-3H3,(H,42,44,46)(H2,45,47,53).
What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 724.87 g/mol, XLogP of 7.22, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).