[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate

C39H46N8O3 — CID 90959192

IUPAC[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(NC(=O)OCc3cc(Cn4cccn4)ccc3-c3ccc(C)c(C)c3C)n2)cc1
InChIInChI=1S/C39H46N8O3/c1-7-46(8-2)23-22-45(6)37(48)31-12-14-33(15-13-31)42-38-40-20-18-36(43-38)44-39(49)50-26-32-24-30(25-47-21-9-19-41-47)11-17-35(32)34-16-10-27(3)28(4)29(34)5/h9-21,24H,7-8,22-23,25-26H2,1-6H3,(H2,40,42,43,44,49)
InChIKeyWOGPENVAMQLEGJ-UHFFFAOYSA-N
MW674.85 g/mol
LogP7.22
Rot. Bonds14

About [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate

[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate (PubChem CID 90959192) has the molecular formula C39H46N8O3 and a molecular weight of 674.85 g/mol. Its IUPAC name is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate
PubChem CID90959192
Molecular FormulaC39H46N8O3
Molecular Weight674.85 g/mol
Exact Mass674.37
IUPAC Name[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate
SMILESCCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(NC(=O)OCc3cc(Cn4cccn4)ccc3-c3ccc(C)c(C)c3C)n2)cc1
InChIInChI=1S/C39H46N8O3/c1-7-46(8-2)23-22-45(6)37(48)31-12-14-33(15-13-31)42-38-40-20-18-36(43-38)44-39(49)50-26-32-24-30(25-47-21-9-19-41-47)11-17-35(32)34-16-10-27(3)28(4)29(34)5/h9-21,24H,7-8,22-23,25-26H2,1-6H3,(H2,40,42,43,44,49)
InChIKeyWOGPENVAMQLEGJ-UHFFFAOYSA-N
XLogP7.22
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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US10450301, Example 67
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N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-3-[3-[5-[3-[(2-hydroxyethylamino)methyl]anilino]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylbenzamide
CID 172467646
4-((4-(((4-Aminopyrimidin-2-yl)oxy)methyl)benzyl)carbamoyl)-2-(7-(dimethylamino)-3-(dimethyliminio)-5,5-dimethyl-3,5-dihydrodibenzo[b,e]silin-10-yl)benzoate
CID 70678527
benzyl 4-(2-(5-(3-(5-(2-amino-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl)ureido)-3-tert-butyl-1H-pyrazol-1-yl)ethyl)piperazine-1-carboxylate
CID 69097937
6-[2-Methyl-4-(1-methylpyrazol-4-yl)phenyl]-2-(4-morpholin-2-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 71249855
(2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(5-(1-ethyl-1H-pyrazol-3-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)pyridin-3-yl)methyl acetate
CID 86684027
[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91284849
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Frequently Asked Questions

What is the IUPAC name of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate (CID 90959192) is [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate is CCN(CC)CCN(C)C(=O)c1ccc(Nc2nccc(NC(=O)OCc3cc(Cn4cccn4)ccc3-c3ccc(C)c(C)c3C)n2)cc1.
What is the InChIKey of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is WOGPENVAMQLEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O3/c1-7-46(8-2)23-22-45(6)37(48)31-12-14-33(15-13-31)42-38-40-20-18-36(43-38)44-39(49)50-26-32-24-30(25-47-21-9-19-41-47)11-17-35(32)34-16-10-27(3)28(4)29(34)5/h9-21,24H,7-8,22-23,25-26H2,1-6H3,(H2,40,42,43,44,49).
What are the key properties of [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate?
[5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 674.85 g/mol, XLogP of 7.22, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrazol-1-ylmethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90959192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).